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benzene-1,4-diamine; sulfuric acid
benzene-1,4-diamine; sulfuric acid ID: AN-17440
CAS:16245-77-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)O.Nc1ccc(N)cc1	27769
FORMULA: C6H10N2O4S
MASS: 206.2196
EXACT MASS: 206.0361278
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    1.0000     1.4142     1.4142     0.0000 
   O   5    1.0000     1.4142     1.4142     2.0000     0.0000 
   N   6    5.2054     5.8669     4.6661     4.4527     6.0305     0.0000 
   N   7    5.2054     6.1984     4.2158     5.1725     5.4257     4.0000 
   C   8    4.9088     5.6939     4.2158     4.3080     5.6245     1.0000 
   C   9    4.9088     5.8669     3.9715     4.6928     5.3076     3.0000 
   C  10    5.6940     6.5380     4.9089     5.1849     6.3214     1.7321 
   C  11    5.6940     6.6140     4.8060     5.3493     6.1828     2.6458 
   C  12    3.9715     4.8059     3.2325     3.4593     4.6453     1.7320 
   C  13    3.9715     4.9088     3.0739     3.7012     4.4550     2.6457 
   H  14    6.2615     7.0817     5.5012     5.7092     6.9151     1.8397 
   H  15    6.2615     7.1952     5.3519     5.9498     6.7091     3.1408 
   H  16    3.4981     4.2802     2.8553     2.9035     4.2476     1.8396 
   H  17    3.4981     4.4655     2.5559     3.3521     3.9034     3.1407 
   H  18    4.8539     5.4447     4.4132     4.0361     5.7298     0.6200 
   H  19    5.8209     6.4673     5.2857     5.0536     6.6503     0.6201 
   H  20    5.8209     6.8152     4.8289     5.7914     6.0187     4.3433 
   H  21    4.8539     5.8536     3.8544     4.9287     4.9828     4.3433 
   H  22    1.4157     0.6200     2.3715     2.0194     1.3894     6.4672 
   H  23    1.4158     2.3716     0.6201     1.3894     2.0195     4.0467 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.6458     1.0001     1.7321     0.0000 
   C  11    1.7321     1.7321     1.0001     1.0000     0.0000 
   C  12    2.6457     1.0000     1.7320     1.7321     2.0000     0.0000 
   C  13    1.7320     1.7320     1.0000     2.0000     1.7321     1.0000 
   H  14    3.1408     1.4158     2.2901     0.6200     1.4158     2.2901 
   H  15    1.8397     2.2901     1.4158     1.4158     0.6200     2.6200 
   H  16    3.1407     1.4157     2.2900     2.2901     2.6200     0.6200 
   H  17    1.8396     2.2900     1.4157     2.6200     2.2901     1.4158 
   H  18    4.3433     1.4158     3.3533     2.2901     3.1408     1.8397 
   H  19    4.3433     1.4158     3.3533     1.8397     2.8292     2.2901 
   H  20    0.6201     3.3533     1.4158     2.8292     1.8397     3.1408 
   H  21    0.6200     3.3533     1.4158     3.1408     2.2901     2.8292 
   H  22    6.5837     6.2614     6.3218     7.0817     7.1085     5.3518 
   H  23    3.8543     3.6050     3.4980     4.3244     4.2802     2.6291 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.6200     0.0000 
   H  15    2.2901     1.6200     0.0000 
   H  16    1.4158     2.8059     3.2400     0.0000 
   H  17    0.6200     3.2400     2.8059     1.6200     0.0000 
   H  18    2.8292     2.4522     3.6739     1.7320     3.2380     0.0000 
   H  19    3.1408     1.7320     3.2380     2.4522     3.6739     1.0739 
   H  20    2.2901     3.2380     1.7320     3.6739     2.4522     4.7432 
   H  21    1.8397     3.6739     2.4522     3.2380     1.7320     4.6200 
   H  22    5.3872     7.6370     7.6772     4.8457     4.9088     6.0552 
   H  23    2.5558     4.9088     4.8457     2.2361     2.0939     3.8032 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    4.6200     0.0000 
   H  21    4.7432     1.0739     0.0000 
   H  22    7.0711     7.1942     6.1984     0.0000 
   H  23    4.6661     4.4741     3.5649     2.8315     0.0000 



ATOMIC CHARGES
   S   1    0.2050592327
   O   2   -0.2312186882
   O   3   -0.2312186882
   O   4   -0.1182520766
   O   5   -0.1182520766
   N   6   -0.3579576418
   N   7   -0.3579576418
   C   8    0.0246517580
   C   9    0.0246517580
   C  10   -0.0393153785
   C  11   -0.0393153785
   C  12   -0.0393153785
   C  13   -0.0393153785
   H  14    0.0636456043
   H  15    0.0636456043
   H  16    0.0636456043
   H  17    0.0636456043
   H  18    0.1423227161
   H  19    0.1423227161
   H  20    0.1423227161
   H  21    0.1423227161
   H  22    0.2469411485
   H  23    0.2469411485


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


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