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2-amino-4,5-dimethyl-benzenesulfonic acid
2-amino-4,5-dimethyl-benzenesulfonic acid ID: AN-15902
CAS:56375-83-8
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)c1c(N)cc(c(c1)C)C	91823
FORMULA: C8H11NO3S
MASS: 201.2428
EXACT MASS: 201.0459642
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4142     2.0000     0.0000 
   N   5    2.0000     2.6458     2.9094     1.2393     0.0000 
   C   6    2.6457     3.6055     2.5036     3.1196     3.0000     0.0000 
   C   7    1.0000     2.0000     1.4142     1.4142     1.7321     1.7320 
   C   8    3.0000     4.0000     3.1623     3.1623     2.6458     1.0000 
   C   9    1.7320     2.6457     2.3942     1.5060     1.0001     2.0000 
   C  10    1.7320     2.6457     1.5060     2.3942     2.6458     1.0000 
   C  11    2.6457     3.6055     3.1196     2.5036     1.7321     1.7320 
   C  12    3.4641     4.3589     3.0880     4.0576     4.0000     1.0000 
   C  13    4.0000     5.0000     4.1231     4.1231     3.4641     1.7320 
   H  14    1.8397     2.6009     1.2564     2.6815     3.1409     1.4158 
   H  15    3.1408     4.0601     3.6974     2.8388     1.8397     2.2901 
   H  16    3.8121     4.7545     3.5620     4.2867     4.0477     1.1766 
   H  17    4.0130     4.8708     3.5449     4.6521     4.6201     1.6200 
   H  18    3.1995     4.0203     2.6744     3.9142     4.0478     1.1766 
   H  19    4.0478     5.0383     4.3156     4.0180     3.1995     2.1114 
   H  20    4.6200     5.6200     4.7270     4.7270     4.0131     2.2901 
   H  21    4.0478     5.0383     4.0180     4.3156     3.8121     1.5200 
   H  22    2.6200     3.2380     3.5217     1.8239     0.6200     3.3533 
   H  23    1.7733     2.2146     2.7584     0.8248     0.6200     3.3533 
   H  24    1.4158     0.6200     1.3894     2.0194     3.2380     3.8242 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     1.0000     1.0000     2.0000     0.0000 
   C  12    2.6457     1.7320     2.9999     1.7320     2.6457     0.0000 
   C  13    3.0000     1.0000     2.6457     2.6457     1.7320     2.0000 
   H  14    1.4158     2.2901     2.2901     0.6201     2.6200     1.8397 
   H  15    2.2901     1.4158     1.4158     2.6200     0.6201     3.1408 
   H  16    2.9083     1.5200     3.0633     2.1114     2.5120     0.6200 
   H  17    3.2380     2.2901     3.6200     2.2901     3.2380     0.6201 
   H  18    2.5121     2.1114     3.0633     1.5200     2.9082     0.6200 
   H  19    3.0634     1.1766     2.5121     2.9083     1.5200     2.5558 
   H  20    3.6200     1.6200     3.2380     3.2380     2.2901     2.3715 
   H  21    3.0634     1.1766     2.9083     2.5121     2.1114     1.4955 
   H  22    2.2901     2.8292     1.4158     3.1408     1.8397     4.3433 
   H  23    1.8397     3.1408     1.4158     2.8292     2.2901     4.3433 
   H  24    2.3716     4.3433     3.1407     2.8292     4.0601     4.4726 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1408     0.0000 
   H  15    1.8397     3.2401     0.0000 
   H  16    1.4955     2.3470     2.9170     0.0000 
   H  17    2.3716     2.2901     3.7059     0.8769     0.0000 
   H  18    2.5557     1.4245     3.4624     1.2399     0.8768     0.0000 
   H  19    0.6200     3.4625     1.4245     2.0939     2.9703     3.0738 
   H  20    0.6200     3.7058     2.2901     1.7875     2.6200     2.9702 
   H  21    0.6200     2.9171     2.3470     0.9261     1.7875     2.0938 
   H  22    3.5192     3.6740     1.7320     4.3107     4.9592     4.4626 
   H  23    4.0131     3.2380     2.4522     4.4626     4.9592     4.3108 
   H  24    5.3371     2.6458     4.5539     4.9271     4.9340     4.0622 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    3.1552     4.0130     3.9475     0.0000 
   H  23    3.7870     4.5801     4.3170     1.0739     0.0000 
   H  24    5.4346     5.9543     5.3107     3.8389     2.8292     0.0000 




ATOMIC CHARGES
   S   1    0.1113544888
   O   2   -0.2497256377
   O   3   -0.1420314345
   O   4   -0.1420314345
   N   5   -0.3564214092
   C   6   -0.0455434703
   C   7    0.1376107828
   C   8   -0.0456895181
   C   9    0.0524532078
   C  10   -0.0294127247
   C  11   -0.0359388898
   C  12   -0.0394014739
   C  13   -0.0394011458
   H  14    0.0640603994
   H  15    0.0639186421
   H  16    0.0277622447
   H  17    0.0277622447
   H  18    0.0277622447
   H  19    0.0277622776
   H  20    0.0277622776
   H  21    0.0277622776
   H  22    0.1423743795
   H  23    0.1423743795
   H  24    0.2448772918


BOND ANGLES
   2    1    3   O3  So2   O2     90.000
   2    1    4   O3  So2   O2     90.000
   2    1    7   O3  So2  Car    179.974
   3    1    4   O2  So2   O2    179.974
   3    1    7   O2  So2  Car     90.000
   4    1    7   O2  So2  Car     90.000
   1    2   24  So2   O3   HO    120.002
   9    5   22  Car  Npl   HC    120.000
   9    5   23  Car  Npl   HC    119.998
  22    5   23   HC  Npl   HC    120.002
   8    6   10  Car  Car  Car    120.001
   8    6   12  Car  Car   C3    119.999
  10    6   12  Car  Car   C3    120.001
   1    7    9  So2  Car  Car    120.001
   1    7   10  So2  Car  Car    120.001
   9    7   10  Car  Car  Car    119.999
   6    8   11  Car  Car  Car    119.999
   6    8   13  Car  Car   C3    120.001
  11    8   13  Car  Car   C3    120.001
   5    9    7  Npl  Car  Car    120.001
   5    9   11  Npl  Car  Car    119.998
   7    9   11  Car  Car  Car    120.001
   6   10    7  Car  Car  Car    120.001
   6   10   14  Car  Car   HC    119.997
   7   10   14  Car  Car   HC    120.002
   8   11    9  Car  Car  Car    120.001
   8   11   15  Car  Car   HC    120.002
   9   11   15  Car  Car   HC    119.997
   6   12   16  Car   C3   HC     89.999
   6   12   17  Car   C3   HC    179.974
   6   12   18  Car   C3   HC     90.001
  16   12   17   HC   C3   HC     90.005
  16   12   18   HC   C3   HC    179.974
  17   12   18   HC   C3   HC     89.995
   8   13   19  Car   C3   HC     90.000
   8   13   20  Car   C3   HC    179.974
   8   13   21  Car   C3   HC     90.000
  19   13   20   HC   C3   HC     90.000
  19   13   21   HC   C3   HC    179.974
  20   13   21   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2   24      0.026
   4    1    2   24    179.974
   7    1    2   24    180.000
   2    1    7    9    180.000
   2    1    7   10    180.000
   3    1    7    9    179.974
   3    1    7   10      0.026
   4    1    7    9      0.026
   4    1    7   10    179.974
  22    5    9    7    179.974
  22    5    9   11      0.026
  23    5    9    7      0.026
  23    5    9   11    179.974
  10    6    8   11      0.026
  10    6    8   13    179.974
  12    6    8   11    179.974
  12    6    8   13      0.026
   8    6   10    7      0.026
   8    6   10   14    179.974
  12    6   10    7    179.974
  12    6   10   14      0.026
   8    6   12   16      0.026
   8    6   12   17    179.974
   8    6   12   18    179.974
  10    6   12   16    179.974
  10    6   12   17      0.026
  10    6   12   18      0.026
   1    7    9    5      0.026
   1    7    9   11    179.974
  10    7    9    5    179.974
  10    7    9   11      0.026
   1    7   10    6    179.974
   1    7   10   14      0.026
   9    7   10    6      0.026
   9    7   10   14    179.974
   6    8   11    9      0.026
   6    8   11   15    179.974
  13    8   11    9    179.974
  13    8   11   15      0.026
   6    8   13   19    179.974
   6    8   13   20    180.000
   6    8   13   21      0.026
  11    8   13   19      0.026
  11    8   13   20    180.000
  11    8   13   21    179.974
   5    9   11    8    179.974
   5    9   11   15      0.026
   7    9   11    8      0.026
   7    9   11   15    179.974