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3-fluoro-4-nitro-benzenesulfonic acid
3-fluoro-4-nitro-benzenesulfonic acid ID: AN-35614
CAS:86156-94-7
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)c1cc(F)c([N+](=O)[O-])cc1	15569557
FORMULA: C6H4FNO5S
MASS: 221.1631
EXACT MASS: 220.9794215
INTERATOMIC DISTANCES

              S   1      F   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    1.0000     4.3589     0.0000 
   O   4    1.0000     4.0576     1.4142     0.0000 
   O   5    1.0000     3.0880     1.4142     2.0000     0.0000 
   O   6    4.5826     3.0000     5.5678     4.5020     4.8716     0.0000 
   O   7    4.5826     1.7320     5.5678     4.8715     4.5020     1.7321 
   N   8    4.0000     2.0000     5.0000     4.1231     4.1231     1.0001 
   C   9    1.0000     2.6457     2.0000     1.4142     1.4142     3.6056 
   C  10    1.7320     1.7320     2.6457     2.3942     1.5060     3.4641 
   C  11    1.7321     3.0000     2.6458     1.5060     2.3942     3.0000 
   C  12    3.0000     1.7320     4.0000     3.1623     3.1623     1.7321 
   C  13    2.6457     1.0000     3.6055     3.1196     2.5036     2.6458 
   C  14    2.6458     2.6458     3.6056     2.5036     3.1197     2.0000 
   H  15    1.8396     1.8397     2.6008     2.6814     1.2564     4.0130 
   H  16    1.8397     3.6200     2.6009     1.2564     2.6815     3.3533 
   H  17    3.1408     3.1408     4.0601     2.8388     3.6974     1.7732 
   H  18    1.4158     4.8708     0.6201     1.3894     2.0195     5.8193 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.0000     0.0000 
   C   9    3.6055     3.0000     0.0000 
   C  10    3.0000     2.6457     1.0000     0.0000 
   C  11    3.4641     2.6458     1.0001     1.7321     0.0000 
   C  12    1.7320     1.0000     2.0000     1.7320     1.7321     0.0000 
   C  13    2.0000     1.7320     1.7320     1.0000     2.0000     1.0000 
   C  14    2.6458     1.7321     1.7321     2.0000     1.0000     1.0001 
   H  15    3.3533     3.1407     1.4157     0.6200     2.2901     2.2900 
   H  16    4.0130     3.1408     1.4158     2.2901     0.6200     2.2901 
   H  17    2.8292     1.8397     2.2901     2.6200     1.4158     1.4158 
   H  18    5.9770     5.3371     2.3716     3.1408     2.8292     4.3433 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   H  15    1.4158     2.6200     0.0000 
   H  16    2.6200     1.4158     2.8059     0.0000 
   H  17    2.2901     0.6200     3.2400     1.6200     0.0000 
   H  18    4.0601     3.8242     3.1644     2.6457     4.2100     0.0000 




ATOMIC CHARGES
   S   1    0.1096792793
   F   2   -0.1983162191
   O   3   -0.2497741529
   O   4   -0.1420897744
   O   5   -0.1420897744
   O   6   -0.5759639255
   O   7    0.0415355523
   N   8    0.0825967743
   C   9    0.1199963191
   C  10    0.0076219135
   C  11   -0.0278057537
   C  12    0.3080125451
   C  13    0.2018245449
   C  14    0.0204590944
   H  15    0.0668233119
   H  16    0.0639412421
   H  17    0.0686725534
   H  18    0.2448764697


BOND ANGLES
   3    1    4   O3  So2   O2     90.000
   3    1    5   O3  So2   O2     90.000
   3    1    9   O3  So2  Car    179.974
   4    1    5   O2  So2   O2    179.974
   4    1    9   O2  So2  Car     90.000
   5    1    9   O2  So2  Car     90.000
   1    3   18  So2   O3   HO    119.997
   6    8    7   O-  Ntr   O2    120.001
   6    8   12   O-  Ntr  Car    119.998
   7    8   12   O2  Ntr  Car    120.001
   1    9   10  So2  Car  Car    120.001
   1    9   11  So2  Car  Car    119.998
  10    9   11  Car  Car  Car    120.001
   9   10   13  Car  Car  Car    120.001
   9   10   15  Car  Car   HC    119.998
  13   10   15  Car  Car   HC    120.002
   9   11   14  Car  Car  Car    119.998
   9   11   16  Car  Car   HC    120.000
  14   11   16  Car  Car   HC    120.002
   8   12   13  Ntr  Car  Car    120.001
   8   12   14  Ntr  Car  Car    119.998
  13   12   14  Car  Car  Car    120.001
   2   13   10    F  Car  Car    120.001
   2   13   12    F  Car  Car    119.999
  10   13   12  Car  Car  Car    120.001
  11   14   12  Car  Car  Car    119.998
  11   14   17  Car  Car   HC    120.002
  12   14   17  Car  Car   HC    120.000


TORSION ANGLES
   4    1    3   18      0.026
   5    1    3   18    179.974
   9    1    3   18    180.000
   3    1    9   10    180.000
   3    1    9   11    180.000
   4    1    9   10    179.974
   4    1    9   11      0.026
   5    1    9   10      0.026
   5    1    9   11    179.974
   6    8   12   13    179.974
   6    8   12   14      0.026
   7    8   12   13      0.026
   7    8   12   14    179.974
   1    9   10   13    179.974
   1    9   10   15      0.026
  11    9   10   13      0.026
  11    9   10   15    179.974
   1    9   11   14    179.974
   1    9   11   16      0.026
  10    9   11   14      0.026
  10    9   11   16    179.974
   9   10   13    2    179.974
   9   10   13   12      0.026
  15   10   13    2      0.026
  15   10   13   12    179.974
   9   11   14   12      0.026
   9   11   14   17    179.974
  16   11   14   12    179.974
  16   11   14   17      0.026
   8   12   13    2      0.026
   8   12   13   10    179.974
  14   12   13    2    179.974
  14   12   13   10      0.026
   8   12   14   11    179.974
   8   12   14   17      0.026
  13   12   14   11      0.026
  13   12   14   17    179.974