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hexane-1-sulfonate
hexane-1-sulfonate ID: AN-20171
CAS:2832-45-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)([O-])CCCCCC	4064244
FORMULA: C6H13O3S-
MASS: 165.2306
EXACT MASS: 165.0585403
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4142     2.0000     0.0000 
   C   5    2.6458     3.6055     3.1196     2.5036     0.0000 
   C   6    1.7321     2.6458     2.3942     1.5060     1.0000     0.0000 
   C   7    3.4641     4.3589     4.0576     3.0880     1.0000     1.7320 
   C   8    1.0000     2.0000     1.4142     1.4142     1.7321     1.0001 
   C   9    4.3590     5.2915     4.8440     4.0665     1.7321     2.6458 
   C  10    5.1962     6.0828     5.7617     4.7754     2.6458     3.4641 
   H  11    3.1512     4.1346     3.4983     3.1019     0.6199     1.5967 
   H  12    2.4060     3.4019     2.7018     2.5055     0.6199     1.0812 
   H  13    1.4156     2.1997     2.2716     0.9208     1.5967     0.6199 
   H  14    2.1829     2.9967     2.9526     1.6768     1.0812     0.6199 
   H  15    3.1022     3.9317     3.8094     2.5952     1.0812     1.4155 
   H  16    3.8918     4.7288     4.5641     3.3854     1.5968     2.1829 
   H  17    1.5968     2.5913     1.7680     1.9934     1.4155     1.0812 
   H  18    1.0812     1.9884     0.9736     1.8412     2.1829     1.5968 
   H  19    4.8282     5.7858     5.2298     4.6120     2.1829     3.1512 
   H  20    4.0507     5.0192     4.4329     3.8942     1.4155     2.4059 
   H  21    4.9156     5.7523     5.5659     4.3985     2.5121     3.1995 
   H  22    5.7415     6.6018     6.3431     5.2626     3.2380     4.0130 
   H  23    5.5323     6.4560     6.0152     5.1991     2.9083     3.8121 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0001     3.4642     0.0000 
   C  10    1.7321     4.3590     1.0000     0.0000 
   H  11    1.0812     2.1829     1.4156     2.4060     0.0000 
   H  12    1.5967     1.4156     2.1829     3.1512     0.7970     0.0000 
   H  13    2.1828     1.0812     3.1512     3.8917     2.2062     1.6887 
   H  14    1.4155     1.5968     2.4060     3.1022     1.6887     1.4514 
   H  15    0.6199     2.4060     1.5968     2.1829     1.4514     1.6887 
   H  16    0.6200     3.1513     1.0812     1.4155     1.6888     2.2063 
   H  17    2.4059     0.6200     3.1022     4.0507     1.7320     0.9350 
   H  18    3.1512     0.6199     3.8918     4.8282     2.5291     1.7321 
   H  19    1.5968     3.8918     0.6199     1.0812     1.7321     2.5291 
   H  20    1.0812     3.1022     0.6200     1.5968     0.9350     1.7320 
   H  21    1.5201     4.1518     1.1766     0.6200     2.4199     3.0828 
   H  22    2.2901     4.9340     1.6199     0.6200     3.0231     3.7599 
   H  23    2.1115     4.6403     1.1766     0.6200     2.5475     3.3355 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    1.7320     0.9350     0.0000 
   H  16    2.5291     1.7321     0.7971     0.0000 
   H  17    1.4514     1.6887     2.3120     2.9752     0.0000 
   H  18    1.6888     2.2063     2.9752     3.6918     0.7971     0.0000 
   H  19    3.6917     2.9752     2.2063     1.6887     3.4641     4.2612 
   H  20    2.9752     2.3120     1.6887     1.4514     2.6670     3.4641 
   H  21    3.5531     2.7563     1.8217     1.0254     3.9245     4.6702 
   H  22    4.4026     3.6063     2.6726     1.8777     4.6496     5.4201 
   H  23    4.2935     3.5240     2.6420     1.9300     4.2642     5.0577 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5200     1.7880     0.0000 
   H  22    1.6309     2.2128     0.8768     0.0000 
   H  23    0.8924     1.6344     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0805534085
   O   2   -0.7245426703
   O   3   -0.1853258814
   O   4   -0.1853258814
   C   5   -0.0516249472
   C   6   -0.0345392221
   C   7   -0.0532590462
   C   8    0.0546745606
   C   9   -0.0559103600
   C  10   -0.0652762767
   H  11    0.0265747576
   H  12    0.0265747576
   H  13    0.0280476620
   H  14    0.0280476620
   H  15    0.0265206274
   H  16    0.0265206274
   H  17    0.0489676078
   H  18    0.0489676078
   H  19    0.0262646437
   H  20    0.0262646437
   H  21    0.0229775121
   H  22    0.0229775121
   H  23    0.0229775121


BOND ANGLES
   2    1    3   O-  Sac   O2     90.000
   2    1    4   O-  Sac   O2     90.000
   2    1    8   O-  Sac   C3    179.974
   3    1    4   O2  Sac   O2    179.974
   3    1    8   O2  Sac   C3     90.000
   4    1    8   O2  Sac   C3     90.000
   6    5    7   C3   C3   C3    119.999
   6    5   11   C3   C3   HC    160.002
   6    5   12   C3   C3   HC     80.000
   7    5   11   C3   C3   HC     80.000
   7    5   12   C3   C3   HC    160.002
  11    5   12   HC   C3   HC     80.002
   5    6    8   C3   C3   C3    120.001
   5    6   13   C3   C3   HC    160.002
   5    6   14   C3   C3   HC     80.000
   8    6   13   C3   C3   HC     79.997
   8    6   14   C3   C3   HC    159.999
  13    6   14   HC   C3   HC     80.002
   5    7    9   C3   C3   C3    120.001
   5    7   15   C3   C3   HC     80.000
   5    7   16   C3   C3   HC    160.009
   9    7   15   C3   C3   HC    159.999
   9    7   16   C3   C3   HC     79.990
  15    7   16   HC   C3   HC     80.009
   1    8    6  Sac   C3   C3    120.001
   1    8   17  Sac   C3   HC    160.009
   1    8   18  Sac   C3   HC     80.000
   6    8   17   C3   C3   HC     79.990
   6    8   18   C3   C3   HC    159.999
  17    8   18   HC   C3   HC     80.009
   7    9   10   C3   C3   C3    120.001
   7    9   19   C3   C3   HC    159.999
   7    9   20   C3   C3   HC     79.990
  10    9   19   C3   C3   HC     80.000
  10    9   20   C3   C3   HC    160.009
  19    9   20   HC   C3   HC     80.009
   9   10   21   C3   C3   HC     89.999
   9   10   22   C3   C3   HC    179.974
   9   10   23   C3   C3   HC     90.001
  21   10   22   HC   C3   HC     90.000
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     90.000


TORSION ANGLES
   2    1    8    6    180.000
   2    1    8   17    180.000
   2    1    8   18    180.000
   3    1    8    6    179.974
   3    1    8   17      0.026
   3    1    8   18      0.026
   4    1    8    6      0.026
   4    1    8   17    179.974
   4    1    8   18    179.974
   7    5    6    8    179.974
   7    5    6   13      0.026
   7    5    6   14      0.026
  11    5    6    8      0.026
  11    5    6   13    179.974
  11    5    6   14    179.974
  12    5    6    8      0.026
  12    5    6   13    179.974
  12    5    6   14    179.974
   6    5    7    9    179.974
   6    5    7   15      0.026
   6    5    7   16      0.026
  11    5    7    9      0.026
  11    5    7   15    179.974
  11    5    7   16    179.974
  12    5    7    9      0.026
  12    5    7   15    179.974
  12    5    7   16    179.974
   5    6    8    1    179.974
   5    6    8   17      0.026
   5    6    8   18      0.026
  13    6    8    1      0.026
  13    6    8   17    179.974
  13    6    8   18    179.974
  14    6    8    1      0.026
  14    6    8   17    179.974
  14    6    8   18    179.974
   5    7    9   10    179.974
   5    7    9   19      0.026
   5    7    9   20      0.026
  15    7    9   10      0.026
  15    7    9   19    179.974
  15    7    9   20    179.974
  16    7    9   10      0.026
  16    7    9   19    179.974
  16    7    9   20    179.974
   7    9   10   21      0.026
   7    9   10   22      0.026
   7    9   10   23    179.974
  19    9   10   21    179.974
  19    9   10   22    179.974
  19    9   10   23      0.026
  20    9   10   21    179.974
  20    9   10   22    179.974
  20    9   10   23      0.026