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3-(phenethylsulfonyl)pyrrolidine
3-(phenethylsulfonyl)pyrrolidine
ID: BP-11662
Supplier:BroadPharm

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SMILES:S(=O)(=O)(C1CCNC1)CCc1ccccc1	
FORMULA: C12H17NO2S
MASS: 239.3339
EXACT MASS: 239.0979998
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    0.6011     0.7313     0.0000 
   O   4    0.6010     0.7313     1.1609     0.0000 
   C   5    0.8040     1.4040     1.1547     1.0876     0.0000 
   N   6    1.5520     0.9690     1.6247     1.3961     2.3363     0.0000 
   C   7    1.0686     0.5994     0.8010     1.3306     1.8376     0.9701 
   C   8    1.0686     0.5993     1.3305     0.8011     1.8030     0.6019 
   C   9    1.2773     1.8618     1.3995     1.6712     0.6000     2.8264 
   C  10    1.8175     2.4157     1.9982     2.1130     1.0398     3.3668 
   C  11    1.5497     0.9671     1.3925     1.6239     2.3503     0.5981 
   C  12    2.3170     2.9001     2.3870     2.6748     1.5878     3.8659 
   C  13    1.9981     2.5908     2.3248     2.1281     1.2021     3.4864 
   C  14    2.5945     3.1852     2.9158     2.6963     1.7995     4.0696 
   C  15    2.8500     3.4442     2.9689     3.1478     2.0796     4.4017 
   C  16    2.9659     3.5666     3.1948     3.1560     2.1629     4.4913 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9723     0.0000 
   C   9    2.1810     2.3357     0.0000 
   C  10    2.7722     2.8426     0.6010     0.0000 
   C  11    0.5982     0.9706     2.7466     3.3278     0.0000 
   C  12    3.1851     3.3712     1.0398     0.6000     3.7649     0.0000 
   C  13    3.0390     2.9159     1.0416     0.6010     3.5478     1.0398 
   C  14    3.6363     3.4916     1.5869     1.0375     4.1441     1.1985 
   C  15    3.7624     3.8823     1.5890     1.0398     4.3344     0.6010 
   C  16    3.9601     3.9340     1.7995     1.1985     4.5026     1.0375 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.5975     0.0000 
   C  15    1.2000     1.0378     0.0000 
   C  16    1.0378     0.6000     0.5975     0.0000 



ATOMIC CHARGES
   S   1   -0.0098871698
   C   2    0.1478551734
   O   3   -0.1729748904
   O   4   -0.1729748904
   C   5    0.1554726797
   N   6   -0.2162009580
   C   7    0.0438289806
   C   8    0.1121896512
   C   9    0.0516466208
   C  10   -0.0204218899
   C  11    0.0905567042
   C  12   -0.0042131200
   C  13   -0.0042131200
   C  14   -0.0003218765
   C  15   -0.0003218765
   C  16   -0.0000200185


BOND ANGLES
   2    1    3   C3  So2   O2     74.939
   2    1    4   C3  So2   O2     74.944
   2    1    5   C3  So2   C3    175.379
   3    1    4   O2  So2   O2    149.882
   3    1    5   O2  So2   C3    109.682
   4    1    5   O2  So2   C3    100.436
   1    2    7  So2   C3   C3    125.794
   1    2    8  So2   C3   C3    125.802
   7    2    8   C3   C3   C3    108.404
   1    5    9  So2   C3   C3    130.379
   8    6   11   C3   N3   C3    107.967
   2    7   11   C3   C3   C3    107.710
   2    8    6   C3   C3   N3    107.550
   5    9   10   C3   C3  Car    119.944
   9   10   12   C3  Car  Car    119.944
   9   10   13   C3  Car  Car    120.113
  12   10   13  Car  Car  Car    119.944
   6   11    7   N3   C3   C3    108.368
  10   12   15  Car  Car  Car    119.944
  10   13   14  Car  Car  Car    119.917
  13   14   16  Car  Car  Car    120.140
  12   15   16  Car  Car  Car    119.917
  14   16   15  Car  Car  Car    120.140


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
   9    5    1    2    179.974
   9    5    1    3      0.026
   9    5    1    4    179.974
  11    6    8    2      0.026
  11    7    2    1    179.974
  11    7    2    8      0.026
   6    8    2    1    179.974
   6    8    2    7      0.026
  10    9    5    1    179.974
  12   10    9    5    179.974
  13   10    9    5      0.026
   6   11    7    2      0.026
  15   12   10    9    179.974
  15   12   10   13      0.026
  14   13   10    9    179.974
  14   13   10   12      0.026
  16   14   13   10      0.026
  16   15   12   10      0.026
  15   16   14   13      0.026
   7   11    6    8      0.026
  14   16   15   12      0.026


CHIRAL ATOMS
  14   16   15   12      0.026