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Piperidine-4-sulfonic acid dimethyl
Piperidine-4-sulfonic acid dimethyl
ID: BP-11651
CAS:956075-49-3
Supplier:BroadPharm

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SMILES:S(=O)(=O)(N(C)C)C1CCNCC1	
FORMULA: C7H16N2O2S
MASS: 192.2791
EXACT MASS: 192.0932488
INTERATOMIC DISTANCES

              S   1      N   2      C   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.6010     1.1096     0.0000 
   O   4    0.6010     1.1603     0.7313     0.0000 
   O   5    0.6010     0.6010     0.7313     1.1608     0.0000 
   N   6    1.7893     2.3068     1.2021     1.6279     1.8371     0.0000 
   C   7    1.1096     1.4496     0.6000     1.3285     0.8831     1.0416 
   C   8    0.9540     1.5508     0.6010     0.6010     1.3072     1.0398 
   C   9    1.6279     2.0360     1.0398     1.6797     1.4828     0.6010 
   C  10    1.5269     2.1098     1.0416     1.1917     1.7692     0.6000 
   C  11    1.1058     0.5981     1.4459     1.7037     0.7272     2.5588 
   C  12    1.0399     0.6011     1.6280     1.4379     1.2021     2.8268 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0398     0.0000 
   C   9    0.6010     1.2000     0.0000 
   C  10    1.2021     0.6010     1.0398     0.0000 
   C  11    1.5654     1.9894     2.1628     2.4875     0.0000 
   C  12    2.0360     1.9555     2.6104     2.5486     0.9536     0.0000 




ATOMIC CHARGES
   S   1    0.0422596711
   N   2   -0.1565247083
   C   3    0.1486991386
   O   4   -0.1573384428
   O   5   -0.1573384428
   N   6   -0.2179371441
   C   7    0.0440273497
   C   8    0.0440273497
   C   9    0.0905037067
   C  10    0.0905037067
   C  11    0.1145589077
   C  12    0.1145589077


BOND ANGLES
   2    1    3   N3  So2   C3    135.000
   2    1    4   N3  So2   O2    150.056
   2    1    5   N3  So2   O2     60.056
   3    1    4   C3  So2   O2     74.944
   3    1    5   C3  So2   O2     74.944
   4    1    5   O2  So2   O2    149.887
   1    2   11  So2   N3   C3    134.722
   1    2   12  So2   N3   C3    119.939
  11    2   12   C3   N3   C3    105.339
   1    3    7  So2   C3   C3    135.000
   1    3    8  So2   C3   C3    105.056
   7    3    8   C3   C3   C3    119.944
   9    6   10   C3   N3   C3    119.944
   3    7    9   C3   C3   C3    119.944
   3    8   10   C3   C3   C3    120.113
   6    9    7   N3   C3   C3    120.113
   6   10    8   N3   C3   C3    119.944


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