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6-(p-tolylsulfonylamino)hexanoic acid
6-(p-tolylsulfonylamino)hexanoic acid ID: AN-36635
CAS:78521-39-8
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(NCCCCCC(=O)O)c1ccc(cc1)C	95822
FORMULA: C13H19NO4S
MASS: 285.3593
EXACT MASS: 285.1034791
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    6.9282     6.4863     7.4785     0.0000 
   O   5    6.2450     6.0445     6.5927     1.7321     0.0000 
   N   6    1.0000     1.4142     1.4142     6.0828     5.2915     0.0000 
   C   7    2.6457     2.5036     3.1196     4.3589     3.6055     1.7320 
   C   8    3.4641     3.0880     4.0576     3.4641     3.0000     2.6457 
   C   9    1.7320     1.5060     2.3942     5.1962     4.5826     1.0000 
   C  10    4.3589     4.0664     4.8439     2.6458     2.0000     3.4641 
   C  11    5.1962     4.7753     5.7616     1.7320     1.7321     4.3589 
   C  12    1.0000     1.4142     1.4142     7.8102     7.2111     2.0000 
   C  13    1.7320     2.3942     1.5060     8.6602     7.9372     2.6457 
   C  14    1.7320     1.5060     2.3942     7.9373     7.5498     2.6457 
   C  15    6.0828     5.7275     6.5724     1.0000     1.0001     5.1962 
   C  16    3.0000     3.1623     3.1623     9.6437     9.1651     4.0000 
   C  17    2.6457     3.1196     2.5036     9.5394     8.8882     3.6055 
   C  18    2.6457     2.5036     3.1196     8.8882     8.5440     3.6055 
   C  19    4.0000     4.1231     4.1231    10.5830    10.1489     5.0000 
   H  20    3.1512     3.1020     3.4983     4.0507     3.1102     2.1829 
   H  21    2.4059     2.5055     2.7017     4.8282     3.8982     1.4155 
   H  22    3.1022     2.5952     3.8094     3.8917     3.5889     2.4059 
   H  23    3.8917     3.3853     4.5641     3.1021     2.9561     3.1512 
   H  24    1.4156     0.9207     2.2716     5.6148     5.1245     1.0813 
   H  25    2.1829     1.6769     2.9527     4.8210     4.3997     1.5968 
   H  26    4.8281     4.6120     5.2298     2.4059     1.4332     3.8917 
   H  27    4.0506     3.8942     4.4329     3.1512     2.1943     3.1021 
   H  28    1.4158     2.0194     1.3894     6.1647     5.2100     0.6200 
   H  29    4.8211     4.3154     5.4647     2.1829     2.3451     4.0507 
   H  30    5.6149     5.1097     6.2405     1.4155     2.0296     4.8282 
   H  31    1.8397     2.6815     1.2564     8.6824     7.8437     2.6009 
   H  32    1.8397     1.2564     2.6815     7.4796     7.1975     2.6009 
   H  33    3.1408     3.6974     2.8388    10.0650     9.3512     4.0601 
   H  34    3.1408     2.8388     3.6974     9.0479     8.8161     4.0601 
   H  35    4.0478     4.3156     4.0180    10.8018    10.2729     5.0383 
   H  36    4.6200     4.7270     4.7270    11.1707    10.7603     5.6200 
   H  37    4.0478     4.0180     4.3156    10.3966    10.0616     5.0383 
   H  38    7.4716     7.0637     7.9845     0.6200     1.8397     6.6018 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.6457     0.0000 
   C  11    2.6458     1.7321     3.4641     1.0001     0.0000 
   C  12    3.6055     4.3589     2.6457     5.2915     6.0828     0.0000 
   C  13    4.3589     5.1961     3.4641     6.0827     6.9282     1.0000 
   C  14    4.0000     4.5826     3.0000     5.5678     6.2450     1.0000 
   C  15    3.4641     2.6458     4.3589     1.7321     1.0000     7.0000 
   C  16    5.5678     6.2450     4.5826     7.2111     7.9373     2.0000 
   C  17    5.2915     6.0827     4.3589     7.0000     7.8102     1.7320 
   C  18    5.0000     5.5678     4.0000     6.5574     7.2111     1.7320 
   C  19    6.5574     7.2111     5.5678     8.1853     8.8882     3.0000 
   H  20    0.6200     1.0812     1.5967     1.4155     2.4059     4.1347 
   H  21    0.6200     1.5968     1.0812     2.1829     3.1513     3.4019 
   H  22    1.0813     0.6200     1.4156     1.5967     2.1829     3.9317 
   H  23    1.5968     0.6200     2.1829     1.0812     1.4155     4.7287 
   H  24    1.5967     2.1828     0.6200     3.1512     3.8917     2.1997 
   H  25    1.0812     1.4155     0.6200     2.4059     3.1021     2.9967 
   H  26    2.1829     1.5967     3.1512     0.6200     1.0813     5.7858 
   H  27    1.4155     1.0812     2.4059     0.6199     1.5968     5.0192 
   H  28    1.8396     2.8291     1.4157     3.5191     4.4726     2.3716 
   H  29    2.4059     1.4156     3.1022     1.0813     0.6200     5.6637 
   H  30    3.1513     2.1830     3.8918     1.5969     0.6200     6.4608 
   H  31    4.3318     5.2330     3.5192     6.0634     6.9559     1.4158 
   H  32    3.7289     4.2029     2.7431     5.2004     5.8142     1.4158 
   H  33    5.7745     6.6018     4.8708     7.4970     8.3334     2.2901 
   H  34    5.3371     5.8193     4.3433     6.8179     7.4070     2.2901 
   H  35    6.6677     7.3846     5.6972     8.3386     9.0888     3.0634 
   H  36    7.1725     7.8144     6.1810     8.7923     9.4829     3.6200 
   H  37    6.5047     7.0878     5.5055     8.0769     8.7271     3.0634 
   H  38    4.8708     4.0131     5.7415     3.1408     2.2901     8.3704 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    7.8102     7.2111     0.0000 
   C  16    1.7320     1.7320     8.8882     0.0000 
   C  17    1.0000     2.0000     8.7178     1.0000     0.0000 
   C  18    2.0000     1.0000     8.1854     1.0000     1.7320     0.0000 
   C  19    2.6457     2.6457     9.8489     1.0000     1.7320     1.7320 
   H  20    4.8281     4.5875     3.1022     6.1177     5.7858     5.5866 
   H  21    4.0506     3.9399     3.8918     5.3983     5.0192     4.9303 
   H  22    4.8211     4.0630     3.1512     5.7557     5.6637     5.0342 
   H  23    5.6148     4.8385     2.4059     6.5415     6.4608     5.7988 
   H  24    3.1022     2.4267     4.8281     4.0630     3.9317     3.4240 
   H  25    3.8917     3.1671     4.0506     4.8385     4.7287     4.1528 
   H  26    6.5338     6.1177     1.4156     7.7334     7.4737     7.1127 
   H  27    5.7469     5.3983     2.1829     6.9829     6.6942     6.3974 
   H  28    2.8292     3.1407     5.2330     4.3433     3.8242     4.0601 
   H  29    6.5469     5.7557     1.5967     7.4664     7.3957     6.7054 
   H  30    7.3422     6.5416     1.0812     8.2567     8.1928     7.4838 
   H  31    0.6201     2.2901     7.7952     2.2901     1.4158     2.6200 
   H  32    2.2901     0.6201     6.7959     2.2901     2.6200     1.4158 
   H  33    1.4158     2.6200     9.2231     1.4158     0.6201     2.2901 
   H  34    2.6200     1.4158     8.3955     1.4158     2.2901     0.6201 
   H  35    2.5121     2.9083    10.0303     1.1766     1.5200     2.1114 
   H  36    3.2380     3.2380    10.4482     1.6200     2.2901     2.2901 
   H  37    2.9083     2.5121     9.7038     1.1766     2.1114     1.5200 
   H  38    9.2024     8.5255     1.4158    10.2247    10.0957     9.4829 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    7.1127     0.0000 
   H  21    6.3974     0.7971     0.0000 
   H  22    6.7054     1.4515     1.6889     0.0000 
   H  23    7.4838     1.6888     2.2064     0.7971     0.0000 
   H  24    5.0342     2.2063     1.6888     1.7320     2.5291     0.0000 
   H  25    5.7988     1.6888     1.4515     0.9350     1.7320     0.7971 
   H  26    8.7162     1.7320     2.5292     2.2063     1.6888     3.6917 
   H  27    7.9716     0.9350     1.7321     1.6888     1.4514     2.9752 
   H  28    5.3371     2.1355     1.3413     2.7169     3.3946     1.6620 
   H  29    8.4013     2.3121     2.9753     1.7320     0.9350     3.4641 
   H  30    9.1863     2.9753     3.6919     2.5292     1.7321     4.2612 
   H  31    3.1408     4.7420     3.9476     4.9210     5.7009     3.2553 
   H  32    3.1408     4.3378     3.7616     3.6478     4.3992     2.1323 
   H  33    1.8397     6.2413     5.4602     6.2072     7.0035     4.4777 
   H  34    1.8397     5.9400     5.3274     5.2553     5.9918     3.7415 
   H  35    0.6200     7.1963     6.4520     6.9107     7.7004     5.2023 
   H  36    0.6200     7.7303     7.0169     7.3010     8.0750     5.6414 
   H  37    0.6200     7.0827     6.4027     6.5526     7.3135     4.9387 
   H  38   11.1707     4.5177     5.3075     4.4690     3.6870     6.1816 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.9752     0.0000 
   H  27    2.3120     0.7971     0.0000 
   H  28    2.0354     3.8653     3.0690     0.0000 
   H  29    2.6670     1.4515     1.6888     4.2428     0.0000 
   H  30    3.4641     1.6889     2.2064     4.9904     0.7971     0.0000 
   H  31    4.0149     6.4705     5.6748     2.6458     6.6209     7.4082 
   H  32    2.7987     5.7738     5.0901     3.1644     5.2977     6.0724 
   H  33    5.2733     7.9495     7.1620     4.2101     7.9378     8.7344 
   H  34    4.4183     7.3935     6.7082     4.5539     6.8730     7.6343 
   H  35    5.9868     8.8454     8.0822     5.3107     8.6285     9.4208 
   H  36    6.4004     9.3273     8.5859     5.9543     8.9880     9.7697 
   H  37    5.6727     8.6297     7.9082     5.4346     8.2147     8.9885 
   H  38    5.3920     2.8161     3.5956     6.6486     2.7806     2.0284 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8060     0.0000 
   H  33    1.6200     3.2401     0.0000 
   H  34    3.2401     1.6200     2.8060     0.0000 
   H  35    2.9171     3.4625     1.4245     2.3470     0.0000 
   H  36    3.7058     3.7058     2.2901     2.2901     0.8768     0.0000 
   H  37    3.4625     2.9171     2.3470     1.4245     1.2400     0.8768 
   H  38    9.2024     8.0774    10.6120     9.6526    11.3782    11.7617 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38   10.9942     0.0000 



ATOMIC CHARGES
   S   1    0.0584045917
   O   2   -0.1530502409
   O   3   -0.1530502409
   O   4   -0.4806105319
   O   5   -0.2510215989
   N   6   -0.1899560124
   C   7   -0.0387927684
   C   8   -0.0513573148
   C   9    0.0174458131
   C  10   -0.0429447923
   C  11    0.0447777727
   C  12    0.1052595512
   C  13   -0.0351051759
   C  14   -0.0351051759
   C  15    0.3046920458
   C  16   -0.0503342845
   C  17   -0.0569892339
   C  18   -0.0569892339
   C  19   -0.0397073572
   H  20    0.0278003314
   H  21    0.0278003314
   H  22    0.0265803947
   H  23    0.0265803947
   H  24    0.0441207850
   H  25    0.0441207850
   H  26    0.0270407123
   H  27    0.0270407123
   H  28    0.1479923478
   H  29    0.0377412218
   H  30    0.0377412218
   H  31    0.0637058308
   H  32    0.0637058308
   H  33    0.0620761318
   H  34    0.0620761318
   H  35    0.0277532916
   H  36    0.0277532916
   H  37    0.0277532916
   H  38    0.2950511493


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    6   O2  So2   N3     90.000
   2    1   12   O2  So2  Car     90.000
   3    1    6   O2  So2   N3     90.000
   3    1   12   O2  So2  Car     90.000
   6    1   12   N3  So2  Car    179.974
  15    4   38   C2   O3   HO    120.001
   1    6    9  So2   N3   C3    120.001
   1    6   28  So2   N3   HC    120.002
   9    6   28   C3   N3   HC    119.998
   8    7    9   C3   C3   C3    120.001
   8    7   20   C3   C3   HC     79.995
   8    7   21   C3   C3   HC    160.002
   9    7   20   C3   C3   HC    160.004
   9    7   21   C3   C3   HC     79.997
  20    7   21   HC   C3   HC     80.007
   7    8   10   C3   C3   C3    120.001
   7    8   22   C3   C3   HC     80.004
   7    8   23   C3   C3   HC    160.002
  10    8   22   C3   C3   HC    159.996
  10    8   23   C3   C3   HC     79.997
  22    8   23   HC   C3   HC     79.999
   6    9    7   N3   C3   C3    120.001
   6    9   24   N3   C3   HC     80.004
   6    9   25   N3   C3   HC    160.002
   7    9   24   C3   C3   HC    159.996
   7    9   25   C3   C3   HC     79.997
  24    9   25   HC   C3   HC     79.999
   8   10   11   C3   C3   C3    119.998
   8   10   26   C3   C3   HC    160.004
   8   10   27   C3   C3   HC     79.995
  11   10   26   C3   C3   HC     79.998
  11   10   27   C3   C3   HC    160.007
  26   10   27   HC   C3   HC     80.009
  10   11   15   C3   C3   C2    119.998
  10   11   29   C3   C3   HC     79.998
  10   11   30   C3   C3   HC    160.005
  15   11   29   C2   C3   HC    160.004
  15   11   30   C2   C3   HC     79.997
  29   11   30   HC   C3   HC     80.007
   1   12   13  So2  Car  Car    120.001
   1   12   14  So2  Car  Car    120.001
  13   12   14  Car  Car  Car    119.999
  12   13   17  Car  Car  Car    120.001
  12   13   31  Car  Car   HC    120.002
  17   13   31  Car  Car   HC    119.997
  12   14   18  Car  Car  Car    120.001
  12   14   32  Car  Car   HC    120.002
  18   14   32  Car  Car   HC    119.997
   4   15    5   O3   C2   O2    120.001
   4   15   11   O3   C2   C3    120.001
   5   15   11   O2   C2   C3    119.998
  17   16   18  Car  Car  Car    119.999
  17   16   19  Car  Car   C3    120.001
  18   16   19  Car  Car   C3    120.001
  13   17   16  Car  Car  Car    120.001
  13   17   33  Car  Car   HC    119.997
  16   17   33  Car  Car   HC    120.002
  14   18   16  Car  Car  Car    120.001
  14   18   34  Car  Car   HC    119.997
  16   18   34  Car  Car   HC    120.002
  16   19   35  Car   C3   HC     90.000
  16   19   36  Car   C3   HC    179.974
  16   19   37  Car   C3   HC     90.000
  35   19   36   HC   C3   HC     90.000
  35   19   37   HC   C3   HC    179.974
  36   19   37   HC   C3   HC     90.000


TORSION ANGLES
   2    1    6    9      0.026
   2    1    6   28    179.974
   3    1    6    9    179.974
   3    1    6   28      0.026
  12    1    6    9    180.000
  12    1    6   28    180.000
   2    1   12   13    179.974
   2    1   12   14      0.026
   3    1   12   13      0.026
   3    1   12   14    179.974
   6    1   12   13    180.000
   6    1   12   14    180.000
  38    4   15    5      0.026
  38    4   15   11    179.974
   1    6    9    7    179.974
   1    6    9   24      0.026
   1    6    9   25      0.026
  28    6    9    7      0.026
  28    6    9   24    179.974
  28    6    9   25    179.974
   9    7    8   10    179.974
   9    7    8   22      0.026
   9    7    8   23      0.026
  20    7    8   10      0.026
  20    7    8   22    179.974
  20    7    8   23    179.974
  21    7    8   10      0.026
  21    7    8   22    179.974
  21    7    8   23    179.974
   8    7    9    6    179.974
   8    7    9   24      0.026
   8    7    9   25      0.026
  20    7    9    6      0.026
  20    7    9   24    179.974
  20    7    9   25    179.974
  21    7    9    6      0.026
  21    7    9   24    179.974
  21    7    9   25    179.974
   7    8   10   11    179.974
   7    8   10   26      0.026
   7    8   10   27      0.026
  22    8   10   11      0.026
  22    8   10   26    179.974
  22    8   10   27    179.974
  23    8   10   11      0.026
  23    8   10   26    179.974
  23    8   10   27    179.974
   8   10   11   15    179.974
   8   10   11   29      0.026
   8   10   11   30      0.026
  26   10   11   15      0.026
  26   10   11   29    179.974
  26   10   11   30    179.974
  27   10   11   15      0.026
  27   10   11   29    179.974
  27   10   11   30    179.974
  10   11   15    4    179.974
  10   11   15    5      0.026
  29   11   15    4      0.026
  29   11   15    5    179.974
  30   11   15    4      0.026
  30   11   15    5    179.974
   1   12   13   17    179.974
   1   12   13   31      0.026
  14   12   13   17      0.026
  14   12   13   31    179.974
   1   12   14   18    179.974
   1   12   14   32      0.026
  13   12   14   18      0.026
  13   12   14   32    179.974
  12   13   17   16      0.026
  12   13   17   33    179.974
  31   13   17   16    179.974
  31   13   17   33      0.026
  12   14   18   16      0.026
  12   14   18   34    179.974
  32   14   18   16    179.974
  32   14   18   34      0.026
  18   16   17   13      0.026
  18   16   17   33    179.974
  19   16   17   13    179.974
  19   16   17   33      0.026
  17   16   18   14      0.026
  17   16   18   34    179.974
  19   16   18   14    179.974
  19   16   18   34      0.026
  17   16   19   35      0.026
  17   16   19   36    180.000
  17   16   19   37    179.974
  18   16   19   35    179.974
  18   16   19   36    180.000
  18   16   19   37      0.026