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3-((phenylsulfonyl)methyl)piperidine
3-((phenylsulfonyl)methyl)piperidine
ID: BP-11902
Supplier:BroadPharm

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SMILES:S(=O)(=O)(CC1CNCCC1)c1ccccc1	
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    0.6011     0.0000 
   O   3    0.6010     0.8501     0.0000 
   O   4    0.6010     1.2021     0.8500     0.0000 
   C   5    0.6010     0.7313     1.1917     0.9540     0.0000 
   N   6    1.8000     1.5879     1.3139     2.1636     2.2652     0.0000 
   C   7    1.0399     0.6000     0.9043     1.5891     1.3285     1.0399 
   C   8    1.2000     1.0399     0.7425     1.5878     1.6797     0.6000 
   C   9    2.1636     1.8000     1.7798     2.6163     2.5268     0.6011 
   C  10    1.0390     1.3287     1.6269     1.0564     0.6004     2.8169 
   C  11    1.0390     0.7448     1.5235     1.5254     0.6004     2.2978 
   C  12    1.5863     1.0377     1.5001     2.1629     1.7366     1.1985 
   C  13    2.0776     1.5865     1.8507     2.6150     2.3078     1.0375 
   C  14    1.5878     1.3448     2.1119     1.9890     1.0390     2.8725 
   C  15    1.5878     1.7376     2.1877     1.6569     1.0390     3.3025 
   C  16    1.7973     1.7408     2.3828     2.0379     1.1963     3.3235 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6011     0.0000 
   C   9    1.2000     1.0399     0.0000 
   C  10    1.9211     2.2203     3.1146     0.0000 
   C  11    1.2628     1.7775     2.4155     1.0430     0.0000 
   C  12    0.5974     1.0375     1.0377     2.3351     1.4671     0.0000 
   C  13    1.0377     1.1985     0.5974     2.9082     2.0670     0.6000 
   C  14    1.8326     2.3709     2.9357     1.2038     0.6010     1.9318 
   C  15    2.3355     2.7187     3.5333     0.6010     1.2038     2.6518 
   C  16    2.2968     2.7786     3.4533     1.0390     1.0390     2.4819 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.5223     0.0000 
   C  15    3.2477     1.0430     0.0000 
   C  16    3.0798     0.6004     0.6004     0.0000 



ATOMIC CHARGES
   S   1    0.0087008287
   C   2    0.1573010092
   O   3   -0.1686267985
   O   4   -0.1686267985
   C   5    0.1056601775
   N   6   -0.2179951548
   C   7    0.0414910137
   C   8    0.0904161207
   C   9    0.0886979045
   C  10    0.0183420203
   C  11    0.0183420203
   C  12    0.0046775460
   C  13    0.0189058794
   C  14    0.0013172147
   C  15    0.0013172147
   C  16    0.0000798023


BOND ANGLES
   2    1    3   C3  So2   O2     90.005
   2    1    4   C3  So2   O2    179.974
   2    1    5   C3  So2  Car     74.939
   3    1    4   O2  So2   O2     90.000
   3    1    5   O2  So2  Car    164.944
   4    1    5   O2  So2  Car    105.056
   1    2    7  So2   C3   C3    119.939
   1    5   10  So2  Car  Car    119.714
   1    5   11  So2  Car  Car    119.714
  10    5   11  Car  Car  Car    120.572
   8    6    9   C3   N3   C3    119.939
   2    7    8   C3   C3   C3    119.939
   2    7   12   C3   C3   C3    120.145
   8    7   12   C3   C3   C3    119.917
   6    8    7   N3   C3   C3    119.939
   6    9   13   N3   C3   C3    119.917
   5   10   15  Car  Car  Car    119.714
   5   11   14  Car  Car  Car    119.714
   7   12   13   C3   C3   C3    120.145
   9   13   12   C3   C3   C3    120.145
  11   14   16  Car  Car  Car    119.714
  10   15   16  Car  Car  Car    119.714
  14   16   15  Car  Car  Car    120.572


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


CHIRAL ATOMS
   8    6    9   13      0.026