Sign In Join Free

Products Information

Sodium 1-butanesulfonate
Sodium 1-butanesulfonate ID: API-45634
CAS:2386-54-1
Supplier:APIchem

Get a quote


SMILES:S(=O)(=O)([O-])CCCC	ChemMol.com
FORMULA: C4H9O3S-
MASS: 137.1775
EXACT MASS: 137.0272401
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    1.7321     2.6458     2.3942     1.5060     0.0000 
   C   6    1.0000     2.0000     1.4142     1.4142     1.0001     0.0000 
   C   7    2.6458     3.6055     3.1196     2.5036     1.0000     1.7321 
   C   8    3.4641     4.3589     4.0576     3.0880     1.7320     2.6458 
   H   9    1.4156     2.1997     2.2716     0.9208     0.6199     1.0812 
   H  10    2.1829     2.9967     2.9526     1.6768     0.6199     1.5968 
   H  11    1.5968     2.5913     1.7680     1.9934     1.0812     0.6200 
   H  12    1.0812     1.9884     0.9736     1.8412     1.5968     0.6199 
   H  13    3.1512     4.1346     3.4983     3.1019     1.5967     2.1829 
   H  14    2.4060     3.4019     2.7018     2.5055     1.0812     1.4156 
   H  15    3.1995     4.0203     3.9142     2.6744     1.5200     2.5121 
   H  16    4.0131     4.8708     4.6522     3.5450     2.2901     3.2380 
   H  17    3.8121     4.7545     4.2868     3.5620     2.1114     2.9083 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    1.5967     2.1828     0.0000 
   H  10    1.0812     1.4155     0.7970     0.0000 
   H  11    1.4155     2.4059     1.4514     1.6887     0.0000 
   H  12    2.1829     3.1512     1.6888     2.2063     0.7971     0.0000 
   H  13    0.6199     1.0812     2.2062     1.6887     1.7320     2.5291 
   H  14    0.6199     1.5967     1.6887     1.4514     0.9350     1.7321 
   H  15    1.1766     0.6200     1.8216     1.0254     2.4199     3.0828 
   H  16    1.6200     0.6201     2.6726     1.8778     3.0231     3.7600 
   H  17    1.1766     0.6200     2.6419     1.9300     2.5474     3.3355 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    1.5200     1.7879     0.0000 
   H  16    1.6309     2.2128     0.8769     0.0000 
   H  17    0.8924     1.6343     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0805535250
   O   2   -0.7245426707
   O   3   -0.1853258818
   O   4   -0.1853258818
   C   5   -0.0347879084
   C   6    0.0546660492
   C   7   -0.0544703799
   C   8   -0.0652294582
   H   9    0.0280392011
   H  10    0.0280392011
   H  11    0.0489674956
   H  12    0.0489674956
   H  13    0.0263110011
   H  14    0.0263110011
   H  15    0.0229780870
   H  16    0.0229780870
   H  17    0.0229780870


BOND ANGLES
   2    1    3   O-  Sac   O2     90.000
   2    1    4   O-  Sac   O2     90.000
   2    1    6   O-  Sac   C3    179.974
   3    1    4   O2  Sac   O2    179.974
   3    1    6   O2  Sac   C3     90.000
   4    1    6   O2  Sac   C3     90.000
   6    5    7   C3   C3   C3    120.001
   6    5    9   C3   C3   HC     79.997
   6    5   10   C3   C3   HC    159.999
   7    5    9   C3   C3   HC    160.002
   7    5   10   C3   C3   HC     80.000
   9    5   10   HC   C3   HC     80.002
   1    6    5  Sac   C3   C3    120.001
   1    6   11  Sac   C3   HC    160.009
   1    6   12  Sac   C3   HC     80.000
   5    6   11   C3   C3   HC     79.990
   5    6   12   C3   C3   HC    159.999
  11    6   12   HC   C3   HC     80.009
   5    7    8   C3   C3   C3    119.999
   5    7   13   C3   C3   HC    160.002
   5    7   14   C3   C3   HC     80.000
   8    7   13   C3   C3   HC     80.000
   8    7   14   C3   C3   HC    160.002
  13    7   14   HC   C3   HC     80.002
   7    8   15   C3   C3   HC     89.999
   7    8   16   C3   C3   HC    179.974
   7    8   17   C3   C3   HC     90.001
  15    8   16   HC   C3   HC     90.005
  15    8   17   HC   C3   HC    179.974
  16    8   17   HC   C3   HC     89.995


TORSION ANGLES
   2    1    6    5    180.000
   2    1    6   11    180.000
   2    1    6   12    180.000
   3    1    6    5    179.974
   3    1    6   11      0.026
   3    1    6   12      0.026
   4    1    6    5      0.026
   4    1    6   11    179.974
   4    1    6   12    179.974
   7    5    6    1    179.974
   7    5    6   11      0.026
   7    5    6   12      0.026
   9    5    6    1      0.026
   9    5    6   11    179.974
   9    5    6   12    179.974
  10    5    6    1      0.026
  10    5    6   11    179.974
  10    5    6   12    179.974
   6    5    7    8    179.974
   6    5    7   13      0.026
   6    5    7   14      0.026
   9    5    7    8      0.026
   9    5    7   13    179.974
   9    5    7   14    179.974
  10    5    7    8      0.026
  10    5    7   13    179.974
  10    5    7   14    179.974
   5    7    8   15      0.026
   5    7    8   16    179.974
   5    7    8   17    179.974
  13    7    8   15    179.974
  13    7    8   16      0.026
  13    7    8   17      0.026
  14    7    8   15    179.974
  14    7    8   16      0.026
  14    7    8   17      0.026