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4-hydroxy-3-(p-tolylsulfonylamino)benzoic acid
4-hydroxy-3-(p-tolylsulfonylamino)benzoic acid ID: AN-27143
CAS:861782-65-2
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(Nc1cc(ccc1O)C(=O)O)c1ccc(cc1)C	53417228
FORMULA: C14H13NO5S
MASS: 307.3217
EXACT MASS: 307.0514435
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    3.0000     3.1623     3.1623     0.0000 
   O   5    4.5826     5.5371     3.6524     4.5826     0.0000 
   O   6    3.4641     4.4641     2.4641     4.5826     1.7321     0.0000 
   N   7    1.0000     1.4142     1.4142     2.0000     4.3589     3.6056 
   C   8    1.0000     1.4142     1.4142     4.0000     5.0000     3.6056 
   C   9    1.7320     2.3941     1.5060     1.7321     3.4641     3.0000 
   C  10    1.7321     2.3942     1.5060     4.5826     4.5826     3.0000 
   C  11    1.7320     1.5060     2.3941     4.5826     6.0000     4.5826 
   C  12    3.0000     3.1623     3.1623     6.0000     6.2450     4.5826 
   C  13    2.0000     2.9093     1.2393     2.6458     2.6457     2.0000 
   C  14    2.6457     3.1196     2.5036     1.0001     3.6055     3.6055 
   C  15    2.6458     3.1196     2.5036     5.5678     5.2915     3.6055 
   C  16    2.6458     2.5036     3.1196     5.5678     6.5574     5.0000 
   C  17    3.0000     3.8982     2.1918     3.0000     1.7320     1.7321 
   C  18    3.4641     4.0576     3.0880     1.7321     2.9999     3.4641 
   C  19    3.6055     4.3813     2.9671     2.6458     2.0000     2.6458 
   C  20    4.0000     4.1231     4.1231     7.0000     7.0000     5.2915 
   C  21    3.6055     4.5747     2.6593     4.0000     1.0000     1.0001 
   H  22    1.4158     1.3894     2.0195     1.7732     4.8708     4.2101 
   H  23    1.8397     2.6815     1.2564     4.4187     3.9755     2.3800 
   H  24    1.8397     1.2564     2.6815     4.4187     6.3328     5.0104 
   H  25    1.7733     2.7584     0.8248     3.1409     2.8292     1.7732 
   H  26    3.1408     3.6973     2.8387     5.9770     5.2100     3.4849 
   H  27    3.1408     2.8388     3.6973     5.9770     7.1725     5.6200 
   H  28    4.0130     4.5352     3.6933     1.8397     3.3533     4.0131 
   H  29    4.2100     4.9994     3.5291     3.1408     1.7732     2.8292 
   H  30    4.0478     4.3156     4.0180     7.0274     6.6344     4.9081 
   H  31    4.6200     4.7270     4.7269     7.6200     7.4970     5.7744 
   H  32    4.0477     4.0180     4.3156     7.0274     7.3996     5.7166 
   H  33    3.6200     3.7556     3.7556     0.6200     4.8212     5.0105 
   H  34    5.0104     5.9865     4.0461     5.1928     0.6201     1.8397 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     2.6457     0.0000 
   C  10    2.6458     1.0001     3.0000     0.0000 
   C  11    2.6457     1.0000     3.4641     1.7321     0.0000 
   C  12    4.0000     2.0000     4.5826     1.7320     1.7321     0.0000 
   C  13    1.7320     2.6457     1.0000     2.6458     3.6055     4.3589 
   C  14    1.7320     3.6055     1.0000     4.0000     4.3589     5.5677 
   C  15    3.6055     1.7321     4.0000     1.0000     2.0000     1.0000 
   C  16    3.6056     1.7321     4.3589     2.0000     1.0001     1.0000 
   C  17    2.6457     3.6055     1.7320     3.4641     4.5826     5.1962 
   C  18    2.6457     4.3589     1.7320     4.5826     5.1961     6.2450 
   C  19    3.0000     4.3589     2.0000     4.3589     5.2915     6.0828 
   C  20    5.0000     3.0000     5.5677     2.6457     2.6458     1.0000 
   C  21    3.4641     4.0000     2.6457     3.6056     5.0000     5.2915 
   H  22    0.6201     2.3716     1.4158     3.1409     2.8292     4.3434 
   H  23    2.6009     1.4158     2.7431     0.6200     2.2901     2.2901 
   H  24    2.6008     1.4158     3.5191     2.2901     0.6200     2.2901 
   H  25    1.8397     2.2146     1.4158     2.0699     3.2069     3.7979 
   H  26    4.0601     2.2901     4.3433     1.4157     2.6200     1.4158 
   H  27    4.0601     2.2901     4.8708     2.6200     1.4158     1.4158 
   H  28    3.1408     4.9340     2.2901     5.1928     5.7415     6.8429 
   H  29    3.6200     4.9340     2.6200     4.8708     5.8808     6.6018 
   H  30    5.0383     3.0634     5.5055     2.5121     2.9083     1.1766 
   H  31    5.6199     3.6200     6.1809     3.2379     3.2380     1.6199 
   H  32    5.0383     3.0634     5.6972     2.9083     2.5121     1.1766 
   H  33    2.6200     4.6200     2.2901     5.1928     5.1927     6.6200 
   H  34    4.8708     5.3371     4.0130     4.8212     6.3328     6.4222 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    3.6056     5.0000     0.0000 
   C  16    4.3589     5.2915     1.7320     0.0000 
   C  17    1.0000     2.0000     4.3589     5.2915     0.0000 
   C  18    2.0000     1.0000     5.5677     6.0828     1.7320     0.0000 
   C  19    1.7320     1.7320     5.2915     6.0828     1.0000     1.0000 
   C  20    5.2915     6.5574     1.7320     1.7320     6.0828     7.2111 
   C  21    1.7320     2.9999     4.3589     5.5678     1.0000     2.6457 
   H  22    2.2901     1.8397     4.0602     3.8243     3.1408     2.8292 
   H  23    2.2146     3.7289     1.4158     2.6200     2.9436     4.2029 
   H  24    3.8242     4.3318     2.6200     1.4158     4.8212     5.2330 
   H  25    0.6201     2.2901     3.0074     3.8787     1.4158     2.6200 
   H  26    3.8242     5.3370     0.6200     2.2900     4.4726     5.8193 
   H  27    4.9340     5.7745     2.2901     0.6200     5.8809     6.6018 
   H  28    2.6200     1.4158     6.1810     6.6487     2.2901     0.6201 
   H  29    2.2901     2.2901     5.7745     6.6486     1.4158     1.4158 
   H  30    5.1222     6.5046     1.5200     2.1114     5.8449     7.0878 
   H  31    5.8808     7.1724     2.2900     2.2900     6.6486     7.8143 
   H  32    5.5256     6.6676     2.1114     1.5200     6.3723     7.3845 
   H  33    3.1408     1.4158     6.1810     6.1810     3.3533     1.8397 
   H  34    3.1408     4.2100     5.4428     6.8179     2.2901     3.6200 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.0000     0.0000 
   C  21    1.7320     6.0828     0.0000 
   H  22    3.3533     5.3371     4.0130     0.0000 
   H  23    3.8787     3.1407     3.0074     3.1645     0.0000 
   H  24    5.4428     3.1408     5.3371     2.6458     2.8059     0.0000 
   H  25    2.2901     4.7100     1.8397     2.4523     1.6041     3.5062 
   H  26    5.4428     1.8397     4.3318     4.5539     1.6199     3.2400 
   H  27    6.6486     1.8396     6.1810     4.2101     3.2400     1.6200 
   H  28    1.4158     7.8144     3.1408     3.2380     4.8213     5.7415 
   H  29    0.6200     7.4969     1.8396     3.9665     4.3589     6.0492 
   H  30    6.7943     0.6200     5.7523     5.4346     2.9170     3.4624 
   H  31    7.5792     0.6200     6.6018     5.9543     3.7058     3.7058 
   H  32    7.2530     0.6200     6.4560     5.3107     3.4624     2.9170 
   H  33    2.8292     7.6200     4.3433     2.3715     5.0105     5.0104 
   H  34    2.6200     7.1151     1.4158     5.4054     4.2029     6.7065 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.2069     0.0000 
   H  27    4.4726     2.8059     0.0000 
   H  28    3.2401     6.4384     7.1536     0.0000 
   H  29    2.8059     5.8808     7.2234     1.6200     0.0000 
   H  30    4.5189     1.4245     2.3470     7.7007     7.2596     0.0000 
   H  31    5.2914     2.2901     2.2900     8.4201     8.0643     0.8768 
   H  32    4.9715     2.3470     1.4244     7.9747     7.7766     1.2399 
   H  33    3.6740     6.5813     6.5813     1.7320     3.2380     7.6452 
   H  34    3.2380     5.2915     7.4373     3.9666     2.3716     6.7063 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    8.2400     7.6451     0.0000 
   H  34    7.5792     7.5527     5.4400     0.0000 



ATOMIC CHARGES
   S   1    0.0724500670
   O   2   -0.1499675383
   O   3   -0.1499675383
   O   4   -0.5048712341
   O   5   -0.4771239319
   O   6   -0.2451299689
   N   7   -0.2126997584
   C   8    0.1085134696
   C   9    0.0901216049
   C  10   -0.0348303373
   C  11   -0.0348303373
   C  12   -0.0503340610
   C  13   -0.0217927425
   C  14    0.1391328364
   C  15   -0.0569803308
   C  16   -0.0569803308
   C  17    0.0608463803
   C  18   -0.0175142852
   C  19   -0.0442061456
   C  20   -0.0397073563
   C  21    0.3368639973
   H  22    0.1738120861
   H  23    0.0637148112
   H  24    0.0637148112
   H  25    0.0645696734
   H  26    0.0620762423
   H  27    0.0620762423
   H  28    0.0654763482
   H  29    0.0626783319
   H  30    0.0277532916
   H  31    0.0277532916
   H  32    0.0277532916
   H  33    0.2922209658
   H  34    0.2954081542


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    7   O2  So2  Npl     90.000
   2    1    8   O2  So2  Car     90.000
   3    1    7   O2  So2  Npl     90.000
   3    1    8   O2  So2  Car     90.000
   7    1    8  Npl  So2  Car    179.974
  14    4   33  Car   O3   HO    120.000
  21    5   34   C2   O3   HO    119.997
   1    7    9  So2  Npl  Car    120.001
   1    7   22  So2  Npl   HC    120.002
   9    7   22  Car  Npl   HC    119.997
   1    8   10  So2  Car  Car    120.001
   1    8   11  So2  Car  Car    120.001
  10    8   11  Car  Car  Car    119.998
   7    9   13  Npl  Car  Car    120.001
   7    9   14  Npl  Car  Car    120.001
  13    9   14  Car  Car  Car    119.999
   8   10   15  Car  Car  Car    120.001
   8   10   23  Car  Car   HC    119.998
  15   10   23  Car  Car   HC    120.001
   8   11   16  Car  Car  Car    119.998
   8   11   24  Car  Car   HC    120.002
  16   11   24  Car  Car   HC    120.000
  15   12   16  Car  Car  Car    120.001
  15   12   20  Car  Car   C3    120.001
  16   12   20  Car  Car   C3    119.999
   9   13   17  Car  Car  Car    120.001
   9   13   25  Car  Car   HC    120.002
  17   13   25  Car  Car   HC    119.997
   4   14    9   O3  Car  Car    120.001
   4   14   18   O3  Car  Car    119.998
   9   14   18  Car  Car  Car    120.001
  10   15   12  Car  Car  Car    120.001
  10   15   26  Car  Car   HC    119.998
  12   15   26  Car  Car   HC    120.002
  11   16   12  Car  Car  Car    120.001
  11   16   27  Car  Car   HC    119.998
  12   16   27  Car  Car   HC    120.001
  13   17   19  Car  Car  Car    120.001
  13   17   21  Car  Car   C2    120.001
  19   17   21  Car  Car   C2    119.999
  14   18   19  Car  Car  Car    120.001
  14   18   28  Car  Car   HC    119.997
  19   18   28  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    119.999
  17   19   29  Car  Car   HC    120.001
  18   19   29  Car  Car   HC    120.001
  12   20   30  Car   C3   HC     90.001
  12   20   31  Car   C3   HC    179.974
  12   20   32  Car   C3   HC     89.999
  30   20   31   HC   C3   HC     90.000
  30   20   32   HC   C3   HC    179.974
  31   20   32   HC   C3   HC     90.000
   5   21    6   O3   C2   O2    119.998
   5   21   17   O3   C2  Car    120.001
   6   21   17   O2   C2  Car    120.001


TORSION ANGLES
   2    1    7    9    179.974
   2    1    7   22      0.026
   3    1    7    9      0.026
   3    1    7   22    179.974
   8    1    7    9      0.026
   8    1    7   22    179.974
   2    1    8   10    179.974
   2    1    8   11      0.026
   3    1    8   10      0.026
   3    1    8   11    179.974
   7    1    8   10      0.026
   7    1    8   11    179.974
  33    4   14    9    179.974
  33    4   14   18      0.026
  34    5   21    6      0.026
  34    5   21   17    179.974
   1    7    9   13      0.026
   1    7    9   14    179.974
  22    7    9   13    179.974
  22    7    9   14      0.026
   1    8   10   15    179.974
   1    8   10   23      0.026
  11    8   10   15      0.026
  11    8   10   23    179.974
   1    8   11   16    179.974
   1    8   11   24      0.026
  10    8   11   16      0.026
  10    8   11   24    179.974
   7    9   13   17    179.974
   7    9   13   25      0.026
  14    9   13   17      0.026
  14    9   13   25    179.974
   7    9   14    4      0.026
   7    9   14   18    179.974
  13    9   14    4    179.974
  13    9   14   18      0.026
   8   10   15   12      0.026
   8   10   15   26    179.974
  23   10   15   12    179.974
  23   10   15   26      0.026
   8   11   16   12      0.026
   8   11   16   27    179.974
  24   11   16   12    179.974
  24   11   16   27      0.026
  16   12   15   10      0.026
  16   12   15   26    179.974
  20   12   15   10    179.974
  20   12   15   26      0.026
  15   12   16   11      0.026
  15   12   16   27    179.974
  20   12   16   11    179.974
  20   12   16   27      0.026
  15   12   20   30      0.026
  15   12   20   31    179.974
  15   12   20   32    179.974
  16   12   20   30    179.974
  16   12   20   31      0.026
  16   12   20   32      0.026
   9   13   17   19      0.026
   9   13   17   21    179.974
  25   13   17   19    179.974
  25   13   17   21      0.026
   4   14   18   19    179.974
   4   14   18   28      0.026
   9   14   18   19      0.026
   9   14   18   28    179.974
  13   17   19   18      0.026
  13   17   19   29    179.974
  21   17   19   18    179.974
  21   17   19   29      0.026
  13   17   21    5    179.974
  13   17   21    6      0.026
  19   17   21    5      0.026
  19   17   21    6    179.974
  14   18   19   17      0.026
  14   18   19   29    179.974
  28   18   19   17    179.974
  28   18   19   29      0.026