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1-fluoro-4-(methylsulfonyl)benzene
1-fluoro-4-(methylsulfonyl)benzene
ID: BP-11605
CAS:455-15-2
Supplier:BroadPharm

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SMILES:c1cc(ccc1F)S(=O)(=O)C	
FORMULA: C7H7FO2S
MASS: 174.1927
EXACT MASS: 174.0150787
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   F   7    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   C   8    2.0749     1.5839     1.0356     1.1969     1.7969     2.1599 
   S   9    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O  10    2.0838     1.4934     1.1777     1.6295     2.1834     2.3686 
   O  11    1.3958     0.7971     0.7687     1.3636     1.7811     1.7935 

              F   7      C   8      S   9      O  10      O  11
              -------------------------------------------------------
   F   7    0.0000 
   C   8    2.7441     0.0000 
   S   9    2.3958     0.5979     0.0000 
   O  10    2.9648     0.7687     0.5980     0.0000 
   O  11    2.3664     1.1777     0.5980     0.7687     0.0000 



ATOMIC CHARGES
   C   1    0.0309542448
   C   2    0.0206470099
   C   3    0.1058664457
   C   4    0.0206470099
   C   5    0.0309542448
   C   6    0.1402231737
   F   7   -0.2041708134
   C   8    0.1815756371
   S   9    0.0104510278
   O  10   -0.1685739901
   O  11   -0.1685739901


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    9  Car  Car  So2    120.001
   4    3    9  Car  Car  So2    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   5    6    7  Car  Car    F    120.001
   1    6    7  Car  Car    F    120.001
   3    9    8  Car  So2   C3    120.004
   3    9   10  Car  So2   O2    160.001
   3    9   11  Car  So2   O2     80.004
   8    9   10   C3  So2   O2     79.995
   8    9   11   C3  So2   O2    159.992
  10    9   11   O2  So2   O2     79.998


TORSION ANGLES
   4    5    6    1      0.026
   4    5    6    7    179.974
   5    6    1    2      0.026
   7    6    1    2    179.974
   2    3    9    8    179.974
   2    3    9   10      0.026
   2    3    9   11      0.026
   4    3    9    8      0.026
   4    3    9   10    179.974
   4    3    9   11    179.974
   6    1    2    3      0.026
   1    2    3    9    179.974
   1    2    3    4      0.026
   9    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026