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Sulfisoxazole
Sulfisoxazole ID: API-38431
CAS:127-69-5
Supplier:APIchem

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SMILES:S(=O)(=O)(Nc1onc(c1C)C)c1ccc(N)cc1	ChemMol.com
FORMULA: C11H13N3O3S
MASS: 267.3042
EXACT MASS: 267.0677623
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.0886     0.0000 
   O   3    1.0000     1.3428     0.0000 
   O   4    1.0000     2.9869     2.0000     0.0000 
   N   5    1.0000     1.7820     1.4142     1.4142     0.0000 
   N   6    3.0608     0.9999     2.3390     3.9072     2.5876     0.0000 
   N   7    4.0000     5.3952     4.1231     4.1231     5.0000     6.3293 
   C   8    1.0000     2.7475     1.4142     1.4142     2.0000     3.7472 
   C   9    1.7320     1.0000     1.5060     2.3942     1.0000     1.6181 
   C  10    2.6767     1.6180     2.4947     3.1790     1.7820     1.6180 
   C  11    3.3317     1.6180     2.8641     3.9997     2.5876     1.0000 
   C  12    1.7320     2.7495     1.5060     2.3942     2.6457     3.6928 
   C  13    1.7320     3.7046     2.3942     1.5060     2.6457     4.7031 
   C  14    3.1719     2.5876     3.2567     3.3935     2.1756     2.5876 
   C  15    2.6457     3.7076     2.5036     3.1196     3.6055     4.6162 
   C  16    2.6457     4.4622     3.1196     2.5036     3.6055     5.4582 
   C  17    3.0000     4.4634     3.1623     3.1623     4.0000     5.4210 
   C  18    4.3155     2.5876     3.8617     4.9330     3.5201     1.7820 
   H  19    1.4158     2.3266     2.0194     1.3894     0.6200     3.0317 
   H  20    1.8397     2.3141     1.2564     2.6815     2.6009     3.2020 
   H  21    1.8397     3.9169     2.6815     1.2564     2.6009     4.8984 
   H  22    3.6809     2.7749     3.6420     3.9791     2.7019     2.5417 
   H  23    3.5861     3.1981     3.7851     3.6597     2.5890     3.1981 
   H  24    2.7094     2.5416     2.9522     2.8224     1.7132     2.7749 
   H  25    3.1408     3.9214     2.8388     3.6974     4.0601     4.7626 
   H  26    3.1408     5.0363     3.6974     2.8388     4.0601     6.0353 
   H  27    4.4556     2.5416     3.8741     5.1668     3.7583     1.5990 
   H  28    4.9287     3.1981     4.4807     5.5233     4.1143     2.3514 
   H  29    4.2619     2.7749     3.9478     4.7688     3.3804     2.1362 
   H  30    4.3433     5.8789     4.5758     4.3348     5.3371     6.8332 
   H  31    4.3433     5.5444     4.3348     4.5758     5.3371     6.4369 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    5.5678     2.6457     0.0000 
   C  10    6.5666     3.6268     1.0000     0.0000 
   C  11    6.9799     4.1839     1.6180     1.0000     0.0000 
   C  12    2.6457     1.0000     3.0000     3.9959     4.3396     0.0000 
   C  13    2.6457     1.0000     3.4641     4.3965     5.0579     1.7320 
   C  14    7.1673     4.1699     1.7821     1.0001     1.7820     4.7072 
   C  15    1.7320     1.7320     4.0000     4.9956     5.3139     1.0000 
   C  16    1.7320     1.7320     4.3589     5.3215     5.9150     2.0000 
   C  17    1.0000     2.0000     4.5826     5.5796     6.0262     1.7320 
   C  18    7.9719     5.1822     2.5876     1.7820     1.0000     5.3284 
   H  19    5.3371     2.3716     1.4157     1.9172     2.8490     3.1407 
   H  20    3.1408     1.4158     2.7431     3.7098     3.9305     0.6201 
   H  21    3.1408     1.4158     3.5192     4.3829     5.1366     2.2901 
   H  22    7.6514     4.6688     2.1361     1.1766     1.5990     5.1293 
   H  23    7.5821     4.5844     2.3513     1.6200     2.3513     5.1961 
   H  24    6.7055     3.7076     1.5989     1.1766     2.1361     4.3329 
   H  25    1.8397     2.2901     4.3433     5.3221     5.5393     1.4158 
   H  26    1.8397     2.2901     4.8708     5.8113     6.4514     2.6200 
   H  27    7.9223     5.2516     2.7749     2.1361     1.1766     5.2804 
   H  28    8.5879     5.8015     3.1982     2.3513     1.6200     5.9433 
   H  29    8.0690     5.1865     2.5417     1.5990     1.1767     5.4470 
   H  30    0.6200     3.3533     5.9770     6.9695     7.4399     3.1407 
   H  31    0.6200     3.3533     5.8193     6.8183     7.1531     2.8292 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.7902     0.0000 
   C  15    2.0000     5.6996     0.0000 
   C  16    1.0000     5.7683     1.7320     0.0000 
   C  17    1.7320     6.1679     1.0000     1.0000     0.0000 
   C  18    6.0457     2.1755     6.2947     6.9125     7.0228     0.0000 
   H  19    2.8292     2.0051     4.0601     3.8242     4.3433     3.6991 
   H  20    2.2901     4.5096     1.4158     2.6200     2.2901     4.8995 
   H  21    0.6201     4.6490     2.6200     1.4158     2.2901     6.1011 
   H  22    5.3418     0.6200     6.1285     6.3074     6.6555     1.7131 
   H  23    5.1178     0.6199     6.1771     6.1113     6.5826     2.5890 
   H  24    4.2573     0.6200     5.3085     5.2470     5.7060     2.7018 
   H  25    2.6200     6.0883     0.6201     2.2901     1.4158     6.4962 
   H  26    1.4158     6.1922     2.2901     0.6201     1.4158     7.4444 
   H  27    6.1647     2.7018     6.2137     6.9808     7.0025     0.6200 
   H  28    6.6600     2.5890     6.9056     7.5313     7.6411     0.6200 
   H  29    5.9889     1.7132     6.4347     6.8995     7.0974     0.6200 
   H  30    2.8292     7.5127     2.2900     1.8397     1.4158     8.4372 
   H  31    3.1407     7.4801     1.8397     2.2900     1.4158     8.1319 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.1644     0.0000 
   H  21    2.6458     2.8060     0.0000 
   H  22    2.5975     4.8741     5.2308     0.0000 
   H  23    2.2887     5.0414     4.9099     0.8768     0.0000 
   H  24    1.4361     4.2052     4.0783     1.2400     0.8768     0.0000 
   H  25    4.5539     1.6200     3.2401     6.4792     6.5947     5.7377 
   H  26    4.2101     3.2401     1.6200     6.7516     6.4947     5.6453 
   H  27    4.0225     4.8004     6.2802     2.2943     3.1624     3.1787 
   H  28    4.2589     5.5058     6.7043     2.0430     2.9044     3.1624 
   H  29    3.4575     5.0729     5.9812     1.1723     2.0429     2.2944 
   H  30    5.6200     3.6739     3.2380     8.0215     7.8943     7.0216 
   H  31    5.7217     3.2380     3.6739     7.9351     7.9260     7.0502 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8060     0.0000 
   H  27    6.3579     7.5379     0.0000 
   H  28    7.0954     8.0609     0.8768     0.0000 
   H  29    6.6893     7.4018     1.2400     0.8768     0.0000 
   H  30    2.4522     1.7321     8.4172     9.0559     8.5025     0.0000 
   H  31    1.7321     2.4522     8.0359     8.7412     8.2735     1.0738 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   S   1    0.0745980432
   O   2   -0.3377071164
   O   3   -0.1498963012
   O   4   -0.1498963012
   N   5   -0.1831280936
   N   6   -0.0810448176
   N   7   -0.3579576973
   C   8    0.1086956475
   C   9    0.2398680045
   C  10    0.0349726106
   C  11    0.0854225837
   C  12   -0.0333433651
   C  13   -0.0333433651
   C  14   -0.0329860998
   C  15   -0.0391929142
   C  16   -0.0391929142
   C  17    0.0246503483
   C  18   -0.0187621340
   H  19    0.1767879877
   H  20    0.0637639359
   H  21    0.0637639359
   H  22    0.0279689580
   H  23    0.0279689580
   H  24    0.0279689580
   H  25    0.0636448387
   H  26    0.0636448387
   H  27    0.0293620131
   H  28    0.0293620131
   H  29    0.0293620131
   H  30    0.1423227158
   H  31    0.1423227158


BOND ANGLES
   3    1    4   O2  So2   O2    179.974
   3    1    5   O2  So2  Npl     90.000
   3    1    8   O2  So2  Car     90.000
   4    1    5   O2  So2  Npl     90.000
   4    1    8   O2  So2  Car     90.000
   5    1    8  Npl  So2  Car    179.974
   6    2    9  Nar   O2  Car    108.004
   1    5    9  So2  Npl  Car    120.001
   1    5   19  So2  Npl   HC    120.002
   9    5   19  Car  Npl   HC    119.998
   2    6   11   O2  Nar  Car    107.999
  17    7   30  Car  Npl   HC    120.002
  17    7   31  Car  Npl   HC    120.002
  30    7   31   HC  Npl   HC    119.997
   1    8   12  So2  Car  Car    120.001
   1    8   13  So2  Car  Car    120.001
  12    8   13  Car  Car  Car    119.999
   2    9    5   O2  Car  Npl    126.002
   2    9   10   O2  Car  Car    107.993
   5    9   10  Npl  Car  Car    126.005
   9   10   11  Car  Car  Car    108.004
   9   10   14  Car  Car   C3    125.997
  11   10   14  Car  Car   C3    125.999
   6   11   10  Nar  Car  Car    108.001
   6   11   18  Nar  Car   C3    126.002
  10   11   18  Car  Car   C3    125.997
   8   12   15  Car  Car  Car    120.001
   8   12   20  Car  Car   HC    120.002
  15   12   20  Car  Car   HC    119.997
   8   13   16  Car  Car  Car    120.001
   8   13   21  Car  Car   HC    120.002
  16   13   21  Car  Car   HC    119.997
  10   14   22  Car   C3   HC     89.995
  10   14   23  Car   C3   HC    179.974
  10   14   24  Car   C3   HC     89.992
  22   14   23   HC   C3   HC     90.007
  22   14   24   HC   C3   HC    179.974
  23   14   24   HC   C3   HC     90.006
  12   15   17  Car  Car  Car    120.001
  12   15   25  Car  Car   HC    119.997
  17   15   25  Car  Car   HC    120.002
  13   16   17  Car  Car  Car    120.001
  13   16   26  Car  Car   HC    119.997
  17   16   26  Car  Car   HC    120.002
   7   17   15  Npl  Car  Car    120.001
   7   17   16  Npl  Car  Car    120.001
  15   17   16  Car  Car  Car    119.999
  11   18   27  Car   C3   HC     89.995
  11   18   28  Car   C3   HC    179.974
  11   18   29  Car   C3   HC     90.005
  27   18   28   HC   C3   HC     90.000
  27   18   29   HC   C3   HC    179.974
  28   18   29   HC   C3   HC     90.000


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