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3-(phenylsulfonyl)pyrrolidine
3-(phenylsulfonyl)pyrrolidine
ID: BP-11665
CAS:1003562-01-3
Supplier:BroadPharm

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SMILES:S(=O)(=O)(C1CCNC1)c1ccccc1	
FORMULA: C10H13NO2S
MASS: 211.2807
EXACT MASS: 211.0666997
INTERATOMIC DISTANCES

              S   1      C   2      O   3      O   4      C   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.6010     0.0000 
   O   3    0.6010     0.7313     0.0000 
   O   4    0.6010     0.7313     1.1608     0.0000 
   C   5    0.8013     1.4011     1.1538     1.0835     0.0000 
   N   6    1.5554     0.9726     1.6287     1.3982     2.3362     0.0000 
   C   7    1.0698     0.5987     0.8043     1.3299     1.8375     0.9700 
   C   8    1.0685     0.5993     1.3305     0.8010     1.7993     0.6038 
   C   9    1.5520     0.9690     1.3960     1.6247     2.3502     0.5981 
   C  10    1.2194     1.7951     1.3087     1.6425     0.6008     2.7660 
   C  11    1.2199     1.7656     1.7000     1.2114     0.6024     2.5997 
   C  12    1.7808     2.3494     2.1951     1.8109     1.0413     3.1995 
   C  13    1.7811     2.3721     1.9086     2.1240     1.0413     3.3363 
   C  14    2.0017     2.6011     2.2773     2.1900     1.2004     3.5233 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9693     0.0000 
   C   9    0.5982     0.9701     0.0000 
   C  10    2.0986     2.2841     2.6694     0.0000 
   C  11    2.2888     2.0103     2.7340     1.0409     0.0000 
   C  12    2.8481     2.6104     3.3181     1.2007     0.6002     0.0000 
   C  13    2.6980     2.8270     3.2654     0.6002     1.2023     1.0409 
   C  14    3.0202     2.9634     3.5485     1.0371     1.0399     0.6015 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.5984     0.0000 



ATOMIC CHARGES
   S   1    0.0084310220
   C   2    0.1525281723
   O   3   -0.1686337543
   O   4   -0.1686337543
   C   5    0.1056518518
   N   6   -0.2161860354
   C   7    0.0442566443
   C   8    0.1126165072
   C   9    0.0905712737
   C  10    0.0183419209
   C  11    0.0183419209
   C  12    0.0013172143
   C  13    0.0013172143
   C  14    0.0000798023


BOND ANGLES
   2    1    3   C3  So2   O2     74.944
   2    1    4   C3  So2   O2     74.944
   2    1    5   C3  So2  Car    175.151
   3    1    4   O2  So2   O2    149.887
   3    1    5   O2  So2  Car    109.906
   4    1    5   O2  So2  Car    100.207
   1    2    7  So2   C3   C3    126.189
   1    2    8  So2   C3   C3    125.792
   7    2    8   C3   C3   C3    108.019
   1    5   10  So2  Car  Car    120.173
   1    5   11  So2  Car  Car    120.034
  10    5   11  Car  Car  Car    119.794
   8    6    9   C3   N3   C3    107.627
   2    7    9   C3   C3   C3    108.118
   2    8    6   C3   C3   N3    107.888
   6    9    7   N3   C3   C3    108.349
   5   10   13  Car  Car  Car    120.237
   5   11   12  Car  Car  Car    119.969
  11   12   14  Car  Car  Car    119.843
  10   13   14  Car  Car  Car    119.833
  12   14   13  Car  Car  Car    120.324


TORSION ANGLES
   7    2    1    3      0.026
   7    2    1    4    179.974
   7    2    1    5    179.974
   8    2    1    3    179.974
   8    2    1    4      0.026
   8    2    1    5      0.026
  10    5    1    2    179.974
  10    5    1    3      0.026
  10    5    1    4    179.974
  11    5    1    2      0.026
  11    5    1    3    179.974
  11    5    1    4      0.026
   9    6    8    2      0.026
   9    7    2    1    179.974
   9    7    2    8      0.026
   6    8    2    1    179.974
   6    8    2    7      0.026
   6    9    7    2      0.026
  13   10    5    1    179.974
  13   10    5   11      0.026
  12   11    5    1    179.974
  12   11    5   10      0.026
  14   12   11    5      0.026
  14   13   10    5      0.026
  13   14   12   11      0.026
   7    9    6    8      0.026
  12   14   13   10      0.026


CHIRAL ATOMS
  12   14   13   10      0.026