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(S)-2-((phenylsulfonyl)methyl)pyrrolidine
(S)-2-((phenylsulfonyl)methyl)pyrrolidine
ID: BP-11699
Supplier:BroadPharm

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SMILES:c1(ccccc1)S(=O)(=O)CC1NCCC1	
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    1.0392     0.0000 
   C   3    0.6000     1.2000     0.0000 
   C   4    1.0393     1.8000     0.6001     0.0000 
   C   5    1.2001     2.1634     1.0393     0.6000     0.0000 
   C   6    1.0393     2.0785     1.2001     1.0392     0.6000     0.0000 
   C   7    0.6001     1.5875     1.0393     1.2000     1.0392     0.6000 
   C   8    1.3276     0.5999     1.1947     1.7439     2.2339     2.3077 
   N   9    1.9261     1.0692     1.7654     2.2767     2.8007     2.9047 
   C  10    2.2163     1.5525     1.8972     2.2966     2.8743     3.0942 
   C  11    1.9255     1.5525     1.4862     1.7855     2.3804     2.6767 
   C  12    1.3270     1.0692     0.9306     1.3445     1.9090     2.1305 
   S  13    0.6019     0.6019     1.0426     1.5904     1.8020     1.5882 
   O  14    0.2051     0.9171     0.4659     0.9925     1.2563     1.1846 
   O  15    0.9170     0.2051     1.0079     1.6071     1.9937     1.9493 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9267     0.0000 
   N   9    2.5240     0.6000     0.0000 
   C  10    2.8106     0.9708     0.5999     0.0000 
   C  11    2.4871     0.9708     0.9707     0.5999     0.0000 
   C  12    1.8968     0.6000     0.9708     0.9708     0.6000     0.0000 
   S  13    1.0393     1.1117     1.6529     2.0810     1.9552     1.3821 
   O  14    0.7970     1.1415     1.7414     2.0145     1.7212     1.1223 
   O  15    1.4943     0.5151     1.0648     1.4858     1.4153     0.8958 

              S  13      O  14      O  15
              ---------------------------------
   S  13    0.0000 
   O  14    0.5980     0.0000 
   O  15    0.5979     0.7687     0.0000 



ATOMIC CHARGES
   C   1    0.1057131811
   C   2    0.1731426123
   C   3    0.0183427325
   C   4    0.0013172176
   C   5    0.0000798023
   C   6    0.0013172176
   C   7    0.0183427325
   C   8    0.0967988026
   N   9   -0.2176630164
   C  10    0.0887529178
   C  11    0.0202906908
   C  12    0.0206702128
   S  13    0.0100596889
   O  14   -0.1685823961
   O  15   -0.1685823961


BOND ANGLES
   7    1   13  Car  Car  So2    119.682
   3    1    7  Car  Car  Car    119.996
   3    1   13  Car  Car  So2    120.322
   8    2   13   C3   C3  So2    135.324
   1    3    4  Car  Car  Car    119.996
   3    4    5  Car  Car  Car    120.003
   4    5    6  Car  Car  Car    120.001
   5    6    7  Car  Car  Car    120.001
   1    7    6  Car  Car  Car    120.003
   2    8    9   C3   C3   N3    126.011
   2    8   12   C3   C3   C3    125.998
   9    8   12   N3   C3   C3    107.991
   8    9   10   C3   N3   C3    108.008
   9   10   11   N3   C3   C3    108.002
  10   11   12   C3   C3   C3    107.999
   8   12   11   C3   C3   C3    107.999
   1   13    2  Car  So2   C3    119.356
   1   13   14  Car  So2   O2     19.677
   1   13   15  Car  So2   O2     99.671
   2   13   14   C3  So2   O2     99.678
   2   13   15   C3  So2   O2     19.685
  14   13   15   O2  So2   O2     79.994


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


CHIRAL ATOMS
   1    3    4    5      0.026