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Flusulfamide
Flusulfamide ID: API-28697
CAS:106917-52-6
Supplier:APIchem

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SMILES:Clc1c(cc(S(=O)(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2)cc1)C(F)(F)F	ChemMol.com
FORMULA: C13H7Cl2F3N2O4S
MASS: 415.1719
EXACT MASS: 413.9455677
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      F   4      F   5      F   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    4.3589     0.0000 
   S   3    4.0000     1.7320     0.0000 
   F   4    2.6458     5.5677     4.3589     0.0000 
   F   5    2.9093     4.5020     3.0881     1.4142     0.0000 
   F   6    1.2394     4.8715     4.0576     1.4142     2.0000     0.0000 
   O   7    4.1231     0.7320     1.0000     5.0196     3.8730     4.4641 
   O   8    4.1231     2.7320     1.0000     3.8476     2.4641     3.8730 
   O   9    8.7178     4.3589     5.2915     9.6437     8.3709     9.1612 
   O  10    7.8102     3.6056     5.0000     9.1651     8.0335     8.4536 
   N  11    5.0000     2.0000     1.0000     5.1962     3.8476     5.0196 
   N  12    7.8102     3.4641     4.5826     8.8882     7.6684     8.3184 
   C  13    3.0000     2.0000     1.0000     3.6056     2.5036     3.1196 
   C  14    2.6458     3.0000     1.7321     2.6457     1.5060     2.3941 
   C  15    1.7321     3.6056     2.6458     2.0000     1.4142     1.4142 
   C  16    5.5678     1.7320     1.7320     6.0828     4.7754     5.7616 
   C  17    2.6457     1.7320     1.7320     4.0000     3.1623     3.1623 
   C  18    1.0000     3.4641     3.0000     2.6458     2.3942     1.5060 
   C  19    1.7320     2.6457     2.6457     3.6055     3.1196     2.5036 
   C  20    5.2915     1.0000     2.0000     6.2450     5.0533     5.6977 
   C  21    6.5574     2.6457     2.6457     6.9282     5.5742     6.7028 
   C  22    2.0000     4.5826     3.4641     1.0000     1.0000     1.0000 
   C  23    7.0000     2.6458     3.6056     7.9373     6.6936     7.4294 
   C  24    6.0828     1.7321     3.0000     7.2111     6.0446     6.5928 
   C  25    7.2111     3.0000     3.4641     7.8102     6.4863     7.4785 
   H  26    3.1408     3.3533     1.8397     2.6008     1.2564     2.6815 
   H  27    5.3371     2.6200     1.4158     5.2330     3.8386     5.2225 
   H  28    3.1407     1.2347     1.8396     4.6200     3.7556     3.7556 
   H  29    1.8396     2.8292     3.1407     4.0601     3.6973     2.8387 
   H  30    6.8179     3.1407     2.8292     6.9559     5.5680     6.8561 
   H  31    6.0634     1.8397     3.3533     7.4071     6.3131     6.6809 
   H  32    7.8144     3.6200     4.0130     8.3333     6.9873     8.0515 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    4.6981     5.9940     0.0000 
   O  10    4.1641     5.8873     1.7320     0.0000 
   N  11    1.4142     1.4142     4.5826     4.5826     0.0000 
   N  12    3.8822     5.3785     1.0000     1.0000     4.0000     0.0000 
   C  13    1.4142     1.4142     6.0828     5.5677     2.0000     5.2915 
   C  14    2.3942     1.5060     7.0000     6.5575     2.6458     6.2450 
   C  15    3.1197     2.5036     7.8103     7.2111     3.6056     7.0000 
   C  16    1.5060     2.3942     3.6056     3.6055     1.0000     3.0000 
   C  17    1.5060     2.3942     6.0828     5.2915     2.6457     5.1962 
   C  18    3.1623     3.1623     7.8102     7.0000     4.0000     6.9282 
   C  19    2.5036     3.1196     7.0000     6.0828     3.6055     6.0828 
   C  20    1.2393     2.9093     3.4641     3.0000     1.7320     2.6458 
   C  21    2.5036     3.1196     3.0000     3.4641     1.7320     2.6458 
   C  22    4.0576     3.0880     8.7178     8.1854     4.3589     7.9373 
   C  23    2.9671     4.3814     1.7320     1.7320     3.0000     1.0000 
   C  24    2.1918     3.8982     2.6457     2.0000     2.6458     1.7320 
   C  25    3.0880     4.0576     2.0000     2.6458     2.6457     1.7321 
   H  26    2.6815     1.2564     7.1151     6.8180     2.6009     6.4222 
   H  27    2.0195     1.3894     4.8213     5.0105     0.6201     4.3434 
   H  28    1.2564     2.6814     5.5843     4.7101     2.6008     4.6695 
   H  29    2.8387     3.6973     7.1151     6.0634     4.0601     6.1648 
   H  30    2.8890     3.1085     3.3533     4.0130     1.8397     3.1408 
   H  31    2.4442     4.3028     2.8292     1.7732     3.1408     1.8397 
   H  32    3.6933     4.5352     1.7733     2.8292     3.1407     1.8397 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7321     1.0000     0.0000 
   C  16    2.6457     3.4641     4.3589     0.0000 
   C  17    1.0000     1.7321     2.0000     3.0000     0.0000 
   C  18    2.0000     1.7321     1.0001     4.5826     1.7320     0.0000 
   C  19    1.7320     2.0000     1.7321     4.0000     1.0000     1.0000 
   C  20    2.6457     3.6056     4.3589     1.0000     2.6457     4.3589 
   C  21    3.6055     4.3589     5.2915     1.0000     4.0000     5.5678 
   C  22    2.6458     1.7320     1.0000     5.1962     3.0000     1.7321 
   C  23    4.3589     5.2916     6.0828     2.0000     4.3589     6.0828 
   C  24    3.6056     4.5827     5.2916     1.7321     3.4641     5.1962 
   C  25    4.3589     5.1962     6.0828     1.7320     4.5826     6.2450 
   H  26    1.4158     0.6200     1.4158     3.5192     2.2901     2.2901 
   H  27    2.3716     2.8292     3.8242     1.4158     3.1408     4.3433 
   H  28    1.4157     2.2901     2.6200     2.7431     0.6200     2.2900 
   H  29    2.2900     2.6200     2.2901     4.3433     1.4158     1.4157 
   H  30    3.8242     4.4727     5.4428     1.4158     4.3433     5.8193 
   H  31    3.8242     4.8213     5.4429     2.2901     3.5192     5.2330 
   H  32    4.9340     5.7415     6.6486     2.2901     5.1927     6.8428 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.6055     0.0000 
   C  21    5.0000     1.7320     0.0000 
   C  22    2.6458     5.2915     6.0828     0.0000 
   C  23    5.2915     1.7321     1.7321     7.0000     0.0000 
   C  24    4.3589     1.0001     2.0000     6.2450     1.0000     0.0000 
   C  25    5.5678     2.0000     1.0000     6.9282     1.0001     1.7321 
   H  26    2.6200     3.8242     4.3318     1.8397     5.4429     4.8213 
   H  27    4.0601     2.2901     1.8397     4.4726     3.3533     3.1409 
   H  28    1.4158     2.2146     3.7289     3.6200     3.8787     2.9436 
   H  29    0.6200     3.8242     5.3371     3.1408     5.4428     4.4727 
   H  30    5.3371     2.2900     0.6200     6.1648     2.2901     2.6200 
   H  31    4.3318     1.4158     2.6200     6.4222     1.4158     0.6200 
   H  32    6.1810     2.6200     1.4158     7.4716     1.4158     2.2901 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    5.2330     0.0000 
   H  27    2.8292     2.6457     0.0000 
   H  28    4.2029     2.8059     3.1644     0.0000 
   H  29    5.8193     3.2400     4.5539     1.6200     0.0000 
   H  30    1.4157     4.3589     1.7321     4.1416     5.7217     0.0000 
   H  31    2.2901     5.1242     3.6740     2.9436     4.3589     3.2400 
   H  32    0.6200     5.7415     3.2380     4.8212     6.4384     1.6199 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0829691290
  Cl   2   -0.0813628048
   S   3    0.0723988106
   F   4   -0.1658484610
   F   5   -0.1658484610
   F   6   -0.1658484610
   O   7   -0.1499682316
   O   8   -0.1499682316
   O   9   -0.5760388265
   O  10    0.0414415302
   N  11   -0.2148366228
   N  12    0.0796417741
   C  13    0.1091148386
   C  14   -0.0220294857
   C  15    0.0749107113
   C  16    0.0667387623
   C  17   -0.0336772395
   C  18    0.0527127551
   C  19   -0.0409841583
   C  20    0.0696773584
   C  21   -0.0314967619
   C  22    0.4188186984
   C  23    0.2746562661
   C  24    0.0357185474
   C  25    0.0174627147
   H  26    0.0643010026
   H  27    0.1737285672
   H  28    0.0637503306
   H  29    0.0632752635
   H  30    0.0638969470
   H  31    0.0700551145
   H  32    0.0685768819


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


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