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3-(2-methoxybenzylsulfonyl)pyrrolidine
3-(2-methoxybenzylsulfonyl)pyrrolidine
ID: BP-11659
Supplier:BroadPharm

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SMILES:S(=O)(=O)(C1CCNC1)Cc1c(OC)cccc1	
FORMULA: C12H17NO3S
MASS: 255.3333
EXACT MASS: 255.0929144
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    0.8013     1.4011     0.0000 
   C   4    1.2736     1.8583     0.6000     0.0000 
   O   5    0.6010     0.7313     1.0835     1.6671     0.0000 
   O   6    0.6011     0.7313     1.1539     1.3970     1.1609     0.0000 
   N   7    1.5555     0.9728     2.3363     2.8264     1.3984     1.6288 
   C   8    1.8142     2.4125     1.0398     0.6010     2.1091     1.9958 
   C   9    1.0699     0.5988     1.8376     2.1810     1.3300     0.8043 
   C  10    1.0687     0.5994     1.7995     2.3320     0.8011     1.3306 
   O  11    1.9924     2.5850     1.1985     1.0375     2.1222     2.3194 
   C  12    1.5520     0.9690     2.3503     2.7466     1.6247     1.3960 
   C  13    1.4199     1.9139     1.0378     0.5975     1.9482     1.2757 
   C  14    2.3133     2.8966     1.5878     1.0398     2.6708     2.3840 
   C  15    2.5922     3.1828     1.7995     1.5869     2.6933     2.9141 
   C  16    2.0190     2.4966     1.5865     1.0378     2.5457     1.8241 
   C  17    2.3963     2.9314     1.8000     1.2000     2.8547     2.3134 

              N   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.3668     0.0000 
   C   9    0.9701     2.7722     0.0000 
   C  10    0.6038     2.8391     0.9694     0.0000 
   O  11    3.4834     0.5975     3.0354     2.9101     0.0000 
   C  12    0.5981     3.3278     0.5982     0.9700     3.5444     0.0000 
   C  13    2.8743     1.0375     2.0737     2.4702     1.5829     2.6697 
   C  14    3.8659     0.6000     3.1851     3.3676     1.0378     3.7649 
   C  15    4.0696     1.0375     3.6363     3.4888     0.6010     4.1441 
   C  16    3.4456     1.1985     2.6000     3.0630     1.7960     3.1980 
   C  17    3.8998     1.0398     3.1108     3.4639     1.5863     3.7073 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.1985     0.0000 
   C  15    2.0750     1.1985     0.0000 
   C  16    0.6000     1.0375     2.1600     0.0000 
   C  17    1.0378     0.6010     1.7995     0.5975     0.0000 



ATOMIC CHARGES
   S   1   -0.0059269263
   C   2    0.1482254253
   C   3    0.1801323935
   C   4    0.0353014053
   O   5   -0.1726615617
   O   6   -0.1726615617
   N   7   -0.2162007802
   C   8    0.1363455640
   C   9    0.0438421110
   C  10    0.1122027719
   O  11   -0.4716931303
   C  12    0.0905568773
   C  13    0.0004376162
   C  14    0.0366254711
   C  15    0.2524522242
   C  16   -0.0000709458
   C  17    0.0030930460


BOND ANGLES
   2    1    3   C3  So2   C3    175.151
   2    1    5   C3  So2   O2     74.944
   2    1    6   C3  So2   O2     74.939
   3    1    5   C3  So2   O2    100.207
   3    1    6   C3  So2   O2    109.911
   5    1    6   O2  So2   O2    149.882
   1    2    9  So2   C3   C3    126.191
   1    2   10  So2   C3   C3    125.803
   9    2   10   C3   C3   C3    108.006
   1    3    4  So2   C3  Car    130.151
   3    4    8   C3  Car  Car    119.944
   3    4   13   C3  Car  Car    120.140
   8    4   13  Car  Car  Car    119.917
  10    7   12   C3   N3   C3    107.620
   4    8   11  Car  Car   O3    119.917
   4    8   14  Car  Car  Car    119.944
  11    8   14   O3  Car  Car    120.140
   2    9   12   C3   C3   C3    108.107
   2   10    7   C3   C3   N3    107.899
   8   11   15  Car   O3   C3    119.917
   7   12    9   N3   C3   C3    108.368
   4   13   16  Car  Car  Car    120.140
   8   14   17  Car  Car  Car    119.944
  13   16   17  Car  Car  Car    120.140
  14   17   16  Car  Car  Car    119.917


TORSION ANGLES
   9    2    1    3    179.974
   9    2    1    5    179.974
   9    2    1    6      0.026
  10    2    1    3      0.026
  10    2    1    5      0.026
  10    2    1    6    179.974
   4    3    1    2    179.974
   4    3    1    5    179.974
   4    3    1    6      0.026
   8    4    3    1    179.974
  13    4    3    1      0.026
  12    7   10    2      0.026
  11    8    4    3      0.026
  11    8    4   13    179.974
  14    8    4    3    179.974
  14    8    4   13      0.026
  12    9    2    1    179.974
  12    9    2   10      0.026
   7   10    2    1    179.974
   7   10    2    9      0.026
  15   11    8    4    179.974
  15   11    8   14      0.026
   7   12    9    2      0.026
  16   13    4    3    179.974
  16   13    4    8      0.026
  17   14    8    4      0.026
  17   14    8   11    179.974
  17   16   13    4      0.026
  16   17   14    8      0.026
   9   12    7   10      0.026
  14   17   16   13      0.026


CHIRAL ATOMS
  14   17   16   13      0.026