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4-[4-(dimethylamino)phenyl]azobenzenesulfonyl chloride
4-[4-(dimethylamino)phenyl]azobenzenesulfonyl chloride ID: AN-40166
CAS:56512-49-3
Supplier:AN PharmaTech Co Ltd

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SMILES:ClS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1	91660
FORMULA: C14H14ClN3O2S
MASS: 323.7979
EXACT MASS: 323.0495254
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    1.4142     1.0000     0.0000 
   O   4    1.4142     1.0000     2.0000     0.0000 
   N   5    9.5394     8.5440     8.7024     8.5011     0.0000 
   N   6    5.5678     4.5826     4.8715     4.5020     4.0000     0.0000 
   N   7    5.0000     4.0000     4.1231     4.1231     4.5826     1.0000 
   C   8    8.5440     7.5498     7.7286     7.5012     1.0000     3.0000 
   C   9    8.1853     7.2111     7.5142     7.0382     1.7320     2.6457 
   C  10    8.0000     7.0000     7.0711     7.0711     1.7320     2.6457 
   C  11    6.5574     5.5678     5.8079     5.5016     3.0000     1.0000 
   C  12    7.2111     6.2450     6.5927     6.0445     2.6457     1.7320 
   C  13    7.0000     6.0000     6.0828     6.0828     2.6457     1.7320 
   C  14    2.0000     1.0000     1.4142     1.4142     7.5498     3.6055 
   C  15   10.1489     9.1651     9.4055     9.0297     1.0000     4.5826 
   C  16   10.0000     9.0000     9.0554     9.0554     1.0000     4.5826 
   C  17    4.0000     3.0000     3.1623     3.1623     5.5678     1.7320 
   C  18    2.6457     1.7320     2.3942     1.5060     7.0000     3.0000 
   C  19    2.6458     1.7321     1.5060     2.3942     7.2111     3.4641 
   C  20    3.6055     2.6457     3.1196     2.5036     6.0000     2.0000 
   C  21    3.6056     2.6458     2.5036     3.1197     6.2450     2.6458 
   H  22    8.6142     7.6540     8.0076     7.4193     1.8396     3.1407 
   H  23    8.3273     7.3297     7.3246     7.4698     1.8397     3.1408 
   H  24    7.0643     6.1257     6.5621     5.8298     3.1407     1.8396 
   H  25    6.7115     5.7153     5.7088     5.8939     3.1408     1.8397 
   H  26    9.6809     8.7060     8.9932     8.5270     1.1766     4.1339 
   H  27   10.5567     9.5825     9.8672     9.3961     1.6199     5.0104 
   H  28   10.6324     9.6423     9.8396     9.5462     1.1766     5.0675 
   H  29   10.5415     9.5419     9.6265     9.5618     1.1766     5.0675 
   H  30   10.3240     9.3255     9.3215     9.4360     1.6200     5.0104 
   H  31    9.4682     8.4688     8.4912     8.5639     1.1766     4.1339 
   H  32    2.6008     1.8396     2.6814     1.2564     7.3297     3.3533 
   H  33    2.6009     1.8397     1.2564     2.6815     7.6540     4.0130 
   H  34    4.0601     3.1407     3.6973     2.8387     5.7153     1.7732 
   H  35    4.0601     3.1408     2.8388     3.6974     6.1257     2.8292 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.6055     0.0000 
   C   9    3.4641     1.0000     0.0000 
   C  10    3.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     2.0000     1.7320     1.7320     0.0000 
   C  12    2.6457     1.7320     1.0000     2.0000     1.0000     0.0000 
   C  13    2.0000     1.7320     2.0000     1.0000     1.0000     1.7320 
   C  14    3.0000     6.5574     6.2450     6.0000     4.5826     5.2915 
   C  15    5.2915     1.7320     2.0000     2.6457     3.6055     3.0000 
   C  16    5.0000     1.7320     2.6457     2.0000     3.6055     3.4641 
   C  17    1.0000     4.5826     4.3589     4.0000     2.6457     3.4641 
   C  18    2.6457     6.0000     5.5678     5.5678     4.0000     4.5826 
   C  19    2.6458     6.2450     6.0828     5.5678     4.3589     5.1962 
   C  20    1.7320     5.0000     4.5826     4.5826     3.0000     3.6055 
   C  21    1.7321     5.2915     5.1962     4.5826     3.4641     4.3589 
   H  22    4.0130     1.4157     0.6200     2.2900     2.2900     1.4158 
   H  23    3.3533     1.4158     2.2901     0.6201     2.2901     2.6200 
   H  24    2.8291     2.2900     1.4158     2.6199     1.4157     0.6200 
   H  25    1.7733     2.2901     2.6200     1.4158     1.4158     2.2901 
   H  26    4.9081     1.5200     1.4956     2.5121     3.1879     2.4825 
   H  27    5.7744     2.2900     2.3716     3.2379     4.0601     3.3533 
   H  28    5.7166     2.1114     2.5558     2.9083     4.0750     3.5505 
   H  29    5.5456     2.1114     2.9083     2.5558     4.0750     3.8121 
   H  30    5.3371     2.2901     3.2380     2.3716     4.0601     4.0130 
   H  31    4.4739     1.5200     2.5121     1.4956     3.1879     3.1995 
   H  32    3.1407     6.3328     5.8193     5.9770     4.3433     4.8212 
   H  33    3.1408     6.7056     6.6018     5.9770     4.8708     5.7415 
   H  34    1.8396     4.7206     4.2029     4.4186     2.7431     3.2069 
   H  35    1.8397     5.2100     5.2330     4.4187     3.5192     4.4726 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0000     0.0000 
   C  15    3.4641     8.1853     0.0000 
   C  16    3.0000     8.0000     1.7320     0.0000 
   C  17    3.0000     2.0000     6.2450     6.0000     0.0000 
   C  18    4.5826     1.0000     7.5498     7.5498     1.7320     0.0000 
   C  19    4.5826     1.0001     7.9373     7.5498     1.7321     1.7321 
   C  20    3.6055     1.7320     6.5574     6.5574     1.0000     1.0000 
   C  21    3.6056     1.7321     7.0000     6.5574     1.0001     2.0000 
   H  22    2.6199     6.7055     1.7732     2.8291     4.8707     5.9770 
   H  23    1.4158     6.3328     2.8292     1.7733     4.3433     5.9770 
   H  24    2.2900     5.2100     3.3533     4.0130     3.5191     4.4186 
   H  25    0.6201     4.7206     4.0130     3.3533     2.7431     4.4187 
   H  26    3.1995     7.7374     0.6200     2.1114     5.8323     7.0617 
   H  27    4.0130     8.6142     0.6200     2.2900     6.7055     7.9350 
   H  28    3.8121     8.6545     0.6200     1.5200     6.6898     8.0561 
   H  29    3.5505     8.5425     1.5200     0.6200     6.5442     8.0561 
   H  30    3.3533     8.3273     2.2901     0.6201     6.3328     7.9350 
   H  31    2.4825     7.4695     2.1114     0.6200     5.4719     7.0617 
   H  32    5.0104     1.4157     7.8169     7.9350     2.2900     0.6200 
   H  33    5.0104     1.4158     8.4157     7.9350     2.2901     2.2901 
   H  34    3.4849     2.2900     6.1987     6.3470     1.4157     1.4158 
   H  35    3.4849     2.2901     6.9386     6.3470     1.4158     2.6200 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   H  22    6.6018     5.0104     5.7415     0.0000 
   H  23    5.8193     5.0104     4.8212     2.8059     0.0000 
   H  24    5.2330     3.4849     4.4726     1.6200     3.2400     0.0000 
   H  25    4.2029     3.4849     3.2069     3.2400     1.6200     2.8059 
   H  26    7.5460     6.0780     6.6344     1.1752     2.8250     2.7824 
   H  27    8.4157     6.9530     7.4970     2.0000     3.4457     3.6200 
   H  28    8.3563     7.0588     7.3996     2.3825     2.9659     3.9390 
   H  29    8.1225     7.0588     7.1345     2.9659     2.3825     4.3169 
   H  30    7.8169     6.9530     6.8179     3.4457     2.0000     4.5801 
   H  31    6.9853     6.0780     5.9890     2.8250     1.1752     3.7869 
   H  32    2.2901     1.4158     2.6200     6.1810     6.4201     4.5826 
   H  33    0.6200     2.6200     1.4158     7.1370     6.1810     5.8080 
   H  34    2.6200     0.6200     2.2901     4.5826     4.9003     3.0074 
   H  35    1.4158     2.2901     0.6200     5.8080     4.5826     4.6666 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.7870     0.0000 
   H  27    4.5801     0.8768     0.0000 
   H  28    4.3170     1.2399     0.8768     0.0000 
   H  29    3.9390     2.0379     1.9720     1.1120     0.0000 
   H  30    3.6200     2.7145     2.8059     1.9721     0.8769     0.0000 
   H  31    2.7824     2.3520     2.7144     2.0379     1.2399     0.8768 
   H  32    4.9003     7.3011     8.1660     8.3469     8.4181     8.3485 
   H  33    4.5826     8.0477     8.9116     8.8120     8.5209     8.1660 
   H  34    3.4724     5.6891     6.5574     6.7269     6.8151     6.7833 
   H  35    3.0074     6.6201     7.4654     7.2960     6.9416     6.5574 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    7.4721     0.0000 
   H  33    7.3548     2.8059     0.0000 
   H  34    5.9069     1.6200     3.2400     0.0000 
   H  35    5.7578     3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
  Cl   1    0.0602793125
   S   2    0.0796736729
   O   3   -0.1529472457
   O   4   -0.1529472457
   N   5   -0.3360028144
   N   6   -0.1493090214
   N   7   -0.1493090960
   C   8    0.0293256128
   C   9   -0.0386164415
   C  10   -0.0386164415
   C  11    0.0862814276
   C  12   -0.0328000193
   C  13   -0.0328000193
   C  14    0.1057266561
   C  15    0.0003588318
   C  16    0.0003588318
   C  17    0.0862793502
   C  18   -0.0334133285
   C  19   -0.0334133285
   C  20   -0.0327040145
   C  21   -0.0327040145
   H  22    0.0636654365
   H  23    0.0636654365
   H  24    0.0639836942
   H  25    0.0639836942
   H  26    0.0427536319
   H  27    0.0427536319
   H  28    0.0427536319
   H  29    0.0427536319
   H  30    0.0427536319
   H  31    0.0427536319
   H  32    0.0637570523
   H  33    0.0637570523
   H  34    0.0639825889
   H  35    0.0639825889


BOND ANGLES
   1    2    3   Cl  So2   O2     90.000
   1    2    4   Cl  So2   O2     90.000
   1    2   14   Cl  So2  Car    179.974
   3    2    4   O2  So2   O2    179.974
   3    2   14   O2  So2  Car     90.000
   4    2   14   O2  So2  Car     90.000
   8    5   15  Car  Npl   C3    120.001
   8    5   16  Car  Npl   C3    120.001
  15    5   16   C3  Npl   C3    119.999
   7    6   11   N2   N2  Car    120.001
   6    7   17   N2   N2  Car    120.001
   5    8    9  Npl  Car  Car    120.001
   5    8   10  Npl  Car  Car    120.001
   9    8   10  Car  Car  Car    119.999
   8    9   12  Car  Car  Car    120.001
   8    9   22  Car  Car   HC    119.998
  12    9   22  Car  Car   HC    120.002
   8   10   13  Car  Car  Car    120.001
   8   10   23  Car  Car   HC    120.002
  13   10   23  Car  Car   HC    119.997
   6   11   12   N2  Car  Car    120.001
   6   11   13   N2  Car  Car    120.001
  12   11   13  Car  Car  Car    119.999
   9   12   11  Car  Car  Car    120.001
   9   12   24  Car  Car   HC    120.002
  11   12   24  Car  Car   HC    119.998
  10   13   11  Car  Car  Car    120.001
  10   13   25  Car  Car   HC    119.997
  11   13   25  Car  Car   HC    120.002
   2   14   18  So2  Car  Car    120.001
   2   14   19  So2  Car  Car    119.998
  18   14   19  Car  Car  Car    120.001
   5   15   26  Npl   C3   HC     90.001
   5   15   27  Npl   C3   HC    179.974
   5   15   28  Npl   C3   HC     89.999
  26   15   27   HC   C3   HC     90.000
  26   15   28   HC   C3   HC    179.974
  27   15   28   HC   C3   HC     90.000
   5   16   29  Npl   C3   HC     89.999
   5   16   30  Npl   C3   HC    179.974
   5   16   31  Npl   C3   HC     90.001
  29   16   30   HC   C3   HC     90.005
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     89.995
   7   17   20   N2  Car  Car    120.001
   7   17   21   N2  Car  Car    119.998
  20   17   21  Car  Car  Car    120.001
  14   18   20  Car  Car  Car    120.001
  14   18   32  Car  Car   HC    119.998
  20   18   32  Car  Car   HC    120.002
  14   19   21  Car  Car  Car    119.998
  14   19   33  Car  Car   HC    120.000
  21   19   33  Car  Car   HC    120.002
  17   20   18  Car  Car  Car    120.001
  17   20   34  Car  Car   HC    119.998
  18   20   34  Car  Car   HC    120.002
  17   21   19  Car  Car  Car    119.998
  17   21   35  Car  Car   HC    120.000
  19   21   35  Car  Car   HC    120.002


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