data_HSF
# 
_chem_comp.id                                    HSF 
_chem_comp.name                                  "1-HEXADECYLSULFONYL FLUORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H33 F O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        308.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HSF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HSF C1   C1   C 0 1 N N N 42.928 9.587  58.879 0.747  0.026  -6.375 C1   HSF 1  
HSF C2   C2   C 0 1 N N N 42.402 8.195  58.909 -0.163 0.014  -5.145 C2   HSF 2  
HSF C3   C3   C 0 1 N N N 43.318 7.486  59.913 0.692  0.022  -3.877 C3   HSF 3  
HSF C4   C4   C 0 1 N N N 42.966 5.984  60.095 -0.217 0.010  -2.647 C4   HSF 4  
HSF C5   C5   C 0 1 N N N 41.668 5.938  60.932 0.638  0.018  -1.379 C5   HSF 5  
HSF C6   C6   C 0 1 N N N 40.587 5.178  60.249 -0.272 0.006  -0.149 C6   HSF 6  
HSF C7   C7   C 0 1 N N N 40.328 3.806  60.943 0.583  0.013  1.118  C7   HSF 7  
HSF C8   C8   C 0 1 N N N 39.210 3.146  60.106 -0.326 0.001  2.348  C8   HSF 8  
HSF C9   C9   C 0 1 N N N 38.680 1.861  60.841 0.529  0.009  3.616  C9   HSF 9  
HSF C10  C10  C 0 1 N N N 37.633 1.289  59.953 -0.381 -0.002 4.846  C10  HSF 10 
HSF C11  C11  C 0 1 N N N 38.077 0.338  58.845 0.474  0.005  6.114  C11  HSF 11 
HSF C12  C12  C 0 1 N N N 36.794 -0.006 58.190 -0.435 -0.006 7.343  C12  HSF 12 
HSF C13  C13  C 0 1 N N N 36.368 -1.474 58.156 0.420  0.000  8.612  C13  HSF 13 
HSF C14  C14  C 0 1 N N N 34.932 -1.563 57.712 -0.490 -0.011 9.841  C14  HSF 14 
HSF C15  C15  C 0 1 N N N 34.413 -3.032 57.658 0.365  -0.003 11.110 C15  HSF 15 
HSF C16  C16  C 0 1 N N N 32.977 -2.991 57.782 -0.544 -0.015 12.339 C16  HSF 16 
HSF S1   S1   S 0 1 N N N 42.451 10.984 59.013 -0.267 0.017  -7.878 S1   HSF 17 
HSF O1S  O1S  O 0 1 N N N 41.387 11.375 57.752 -1.095 -1.135 -7.945 O1S  HSF 18 
HSF O2S  O2S  O 0 1 N N N 41.450 11.515 60.435 -0.754 1.316  -8.189 O2S  HSF 19 
HSF F    F    F 0 1 N Y N 43.976 11.867 58.800 0.809  -0.248 -9.046 F    HSF 20 
HSF H11  1H1  H 0 1 N N N 43.733 9.544  59.649 1.366  0.923  -6.360 H11  HSF 21 
HSF H12  2H1  H 0 1 N N N 43.446 9.615  57.892 1.386  -0.856 -6.362 H12  HSF 22 
HSF H21  1H2  H 0 1 N N N 41.314 8.117  59.142 -0.782 -0.881 -5.160 H21  HSF 23 
HSF H22  2H2  H 0 1 N N N 42.343 7.702  57.910 -0.801 0.898  -5.157 H22  HSF 24 
HSF H31  1H3  H 0 1 N N N 44.390 7.613  59.634 1.312  0.919  -3.862 H31  HSF 25 
HSF H32  2H3  H 0 1 N N N 43.321 8.016  60.893 1.331  -0.860 -3.864 H32  HSF 26 
HSF H41  1H4  H 0 1 N N N 42.890 5.427  59.131 -0.837 -0.886 -2.662 H41  HSF 27 
HSF H42  2H4  H 0 1 N N N 43.797 5.385  60.535 -0.856 0.893  -2.660 H42  HSF 28 
HSF H51  1H5  H 0 1 N N N 41.860 5.535  61.953 1.257  0.914  -1.364 H51  HSF 29 
HSF H52  2H5  H 0 1 N N N 41.328 6.963  61.207 1.277  -0.865 -1.367 H52  HSF 30 
HSF H61  1H6  H 0 1 N N N 39.651 5.779  60.171 -0.891 -0.890 -0.164 H61  HSF 31 
HSF H62  2H6  H 0 1 N N N 40.801 5.051  59.162 -0.910 0.889  -0.162 H62  HSF 32 
HSF H71  1H7  H 0 1 N N N 41.241 3.176  61.056 1.203  0.910  1.133  H71  HSF 33 
HSF H72  2H7  H 0 1 N N N 40.093 3.885  62.030 1.222  -0.869 1.130  H72  HSF 34 
HSF H81  1H8  H 0 1 N N N 38.388 3.860  59.867 -0.946 -0.894 2.333  H81  HSF 35 
HSF H82  2H8  H 0 1 N N N 39.541 2.926  59.064 -0.965 0.885  2.335  H82  HSF 36 
HSF H91  1H9  H 0 1 N N N 39.484 1.135  61.107 1.148  0.906  3.631  H91  HSF 37 
HSF H92  2H9  H 0 1 N N N 38.325 2.055  61.880 1.168  -0.873 3.628  H92  HSF 38 
HSF H101 1H10 H 0 0 N N N 36.857 0.786  60.577 -1.000 -0.899 4.831  H101 HSF 39 
HSF H102 2H10 H 0 0 N N N 37.038 2.119  59.505 -1.019 0.880  4.833  H102 HSF 40 
HSF H111 1H11 H 0 0 N N N 38.859 0.744  58.162 1.094  0.901  6.129  H111 HSF 41 
HSF H112 2H11 H 0 0 N N N 38.678 -0.535 59.188 1.113  -0.878 6.126  H112 HSF 42 
HSF H121 1H12 H 0 0 N N N 35.977 0.598  58.649 -1.055 -0.903 7.328  H121 HSF 43 
HSF H122 2H12 H 0 0 N N N 36.797 0.395  57.149 -1.074 0.876  7.331  H122 HSF 44 
HSF H131 1H13 H 0 0 N N N 37.045 -2.096 57.525 1.039  0.897  8.627  H131 HSF 45 
HSF H132 2H13 H 0 0 N N N 36.542 -1.987 59.130 1.059  -0.882 8.624  H132 HSF 46 
HSF H141 1H14 H 0 0 N N N 34.274 -0.928 58.351 -1.109 -0.907 9.826  H141 HSF 47 
HSF H142 2H14 H 0 0 N N N 34.781 -1.048 56.734 -1.129 0.872  9.829  H142 HSF 48 
HSF H151 1H15 H 0 0 N N N 34.754 -3.580 56.749 0.985  0.893  11.125 H151 HSF 49 
HSF H152 2H15 H 0 0 N N N 34.895 -3.691 58.416 1.004  -0.886 11.122 H152 HSF 50 
HSF H161 1H16 H 0 0 N N N 32.605 -4.041 57.743 0.065  -0.010 13.243 H161 HSF 51 
HSF H162 2H16 H 0 0 N N N 32.635 -2.442 58.690 -1.183 0.867  12.327 H162 HSF 52 
HSF H163 3H16 H 0 0 N N N 32.494 -2.331 57.023 -1.164 -0.912 12.324 H163 HSF 53 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HSF C1  C2   SING N N 1  
HSF C1  S1   SING N N 2  
HSF C1  H11  SING N N 3  
HSF C1  H12  SING N N 4  
HSF C2  C3   SING N N 5  
HSF C2  H21  SING N N 6  
HSF C2  H22  SING N N 7  
HSF C3  C4   SING N N 8  
HSF C3  H31  SING N N 9  
HSF C3  H32  SING N N 10 
HSF C4  C5   SING N N 11 
HSF C4  H41  SING N N 12 
HSF C4  H42  SING N N 13 
HSF C5  C6   SING N N 14 
HSF C5  H51  SING N N 15 
HSF C5  H52  SING N N 16 
HSF C6  C7   SING N N 17 
HSF C6  H61  SING N N 18 
HSF C6  H62  SING N N 19 
HSF C7  C8   SING N N 20 
HSF C7  H71  SING N N 21 
HSF C7  H72  SING N N 22 
HSF C8  C9   SING N N 23 
HSF C8  H81  SING N N 24 
HSF C8  H82  SING N N 25 
HSF C9  C10  SING N N 26 
HSF C9  H91  SING N N 27 
HSF C9  H92  SING N N 28 
HSF C10 C11  SING N N 29 
HSF C10 H101 SING N N 30 
HSF C10 H102 SING N N 31 
HSF C11 C12  SING N N 32 
HSF C11 H111 SING N N 33 
HSF C11 H112 SING N N 34 
HSF C12 C13  SING N N 35 
HSF C12 H121 SING N N 36 
HSF C12 H122 SING N N 37 
HSF C13 C14  SING N N 38 
HSF C13 H131 SING N N 39 
HSF C13 H132 SING N N 40 
HSF C14 C15  SING N N 41 
HSF C14 H141 SING N N 42 
HSF C14 H142 SING N N 43 
HSF C15 C16  SING N N 44 
HSF C15 H151 SING N N 45 
HSF C15 H152 SING N N 46 
HSF C16 H161 SING N N 47 
HSF C16 H162 SING N N 48 
HSF C16 H163 SING N N 49 
HSF S1  O1S  DOUB N N 50 
HSF S1  O2S  DOUB N N 51 
HSF S1  F    SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HSF SMILES           ACDLabs              10.04 FS(=O)(=O)CCCCCCCCCCCCCCCC                                                         
HSF InChI            InChI                1.02b InChI=1/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 
HSF InChIKey         InChI                1.02b QIVFMUVBIHIZAM-UHFFFAOYAX                                                          
HSF SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC[S](F)(=O)=O                                                       
HSF SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC[S](F)(=O)=O                                                       
HSF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCS(=O)(=O)F                                                         
HSF SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCS(=O)(=O)F                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
HSF "SYSTEMATIC NAME" ACDLabs              10.04 "hexadecane-1-sulfonyl fluoride" 
HSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexadecane-1-sulfonyl fluoride" 
# 
