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3-(benzylsulfonyl)pyrrolidine
3-(benzylsulfonyl)pyrrolidine
ID: BP-11668
Supplier:BroadPharm

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SMILES:c1cccc(c1)CS(=O)(=O)C1CNCC1	
FORMULA: C11H15NO2S
MASS: 225.3073
EXACT MASS: 225.0823497
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    1.2001     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0393     0.6001     0.0000 
   C   7    1.5875     1.8000     1.5875     1.0392     0.6000     1.0393 
   C   8    3.1666     3.3708     3.0642     2.4659     2.1785     2.5922 
   C   9    3.6532     3.7931     3.4203     2.8226     2.6315     3.1007 
   N  10    4.1365     4.3229     3.9811     3.3812     3.1393     3.5629 
   C  11    4.0148     4.2801     4.0130     3.4187     3.0800     3.4209 
   C  12    3.4265     3.7137     3.4802     2.8948     2.5157     2.8301 
   S  13    2.4886     2.5997     2.2363     1.6365     1.4535     1.9673 
   O  14    2.1907     2.4319     2.1979     1.6225     1.2319     1.6127 
   O  15    2.9352     3.1194     2.8015     2.2025     1.9329     2.3704 

              C   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5867     0.0000 
   C   9    2.0673     0.6000     0.0000 
   N  10    2.5533     0.9708     0.6000     0.0000 
   C  11    2.4800     0.9708     0.9708     0.6000     0.0000 
   C  12    1.9177     0.6000     0.9709     0.9708     0.6000     0.0000 
   S  13    0.9327     0.8633     1.1940     1.7448     1.8341     1.3940 
   O  14    0.6320     0.9795     1.5115     1.9502     1.8484     1.2880 
   O  15    1.3489     0.2667     0.7442     1.2064     1.2368     0.8211 

              S  13      O  14      O  15
              ---------------------------------
   S  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5979     0.7686     0.0000 



ATOMIC CHARGES
   C   1   -0.0002709144
   C   2   -0.0000187587
   C   3   -0.0002709144
   C   4   -0.0025710696
   C   5    0.0012964223
   C   6   -0.0025710696
   C   7    0.1771387396
   C   8    0.1482238163
   C   9    0.1122027649
   N  10   -0.2162007802
   C  11    0.0905568773
   C  12    0.0438421040
   S  13   -0.0060315202
   O  14   -0.1726628486
   O  15   -0.1726628486


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    119.996
   4    5    7  Car  Car   C3    120.001
   6    5    7  Car  Car   C3    120.003
   4    5    6  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    120.003
   5    7   13  Car   C3  So2    142.056
   9    8   13   C3   C3  So2    108.013
  12    8   13   C3   C3  So2    143.980
   9    8   12   C3   C3   C3    108.008
   8    9   10   C3   C3   N3    107.995
   9   10   11   C3   N3   C3    107.999
  10   11   12   N3   C3   C3    108.005
   8   12   11   C3   C3   C3    107.994
   7   13    8   C3  So2   C3    124.075
   7   13   14   C3  So2   O2     42.057
   7   13   15   C3  So2   O2    122.056
   8   13   14   C3  So2   O2     82.018
   8   13   15   C3  So2   O2      2.019
  14   13   15   O2  So2   O2     79.999


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


CHIRAL ATOMS
   5    6    1    2      0.026