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1-Butanesulfonic acid
1-Butanesulfonic acid ID: API-45632
CAS:2386-47-2
Supplier:APIchem

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SMILES:S(=O)(=O)(O)CCCC	ChemMol.com
FORMULA: C4H10O3S
MASS: 138.1854
EXACT MASS: 138.0350652
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0001     0.0000 
   O   3    1.0000     1.4142     0.0000 
   O   4    1.0000     1.4143     2.0000     0.0000 
   C   5    1.7320     2.6458     2.3941     1.5059     0.0000 
   C   6    1.0000     2.0000     1.4142     1.4142     1.0000     0.0000 
   C   7    2.6457     3.6055     3.1195     2.5035     1.0000     1.7320 
   C   8    3.4641     4.3590     4.0576     3.0880     1.7321     2.6458 
   H   9    1.4155     2.1997     2.2715     0.9207     0.6199     1.0812 
   H  10    2.1828     2.9967     2.9525     1.6767     0.6199     1.5967 
   H  11    1.5967     2.5913     1.7679     1.9933     1.0812     0.6199 
   H  12    1.0812     1.9884     0.9736     1.8412     1.5967     0.6199 
   H  13    3.1512     4.1347     3.4983     3.1019     1.5968     2.1829 
   H  14    2.4059     3.4019     2.7017     2.5054     1.0812     1.4155 
   H  15    3.1995     4.0204     3.9142     2.6744     1.5201     2.5121 
   H  16    4.0130     4.8708     4.6521     3.5449     2.2901     3.2380 
   H  17    3.8121     4.7546     4.2868     3.5620     2.1115     2.9083 
   H  18    1.4158     0.6200     1.3894     2.0195     3.1408     2.3716 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   H   9    1.5967     2.1829     0.0000 
   H  10    1.0812     1.4156     0.7970     0.0000 
   H  11    1.4155     2.4060     1.4514     1.6887     0.0000 
   H  12    2.1828     3.1512     1.6887     2.2062     0.7970     0.0000 
   H  13    0.6200     1.0812     2.2063     1.6888     1.7321     2.5291 
   H  14    0.6199     1.5968     1.6887     1.4514     0.9350     1.7320 
   H  15    1.1766     0.6200     1.8217     1.0255     2.4199     3.0828 
   H  16    1.6200     0.6200     2.6726     1.8778     3.0231     3.7599 
   H  17    1.1767     0.6200     2.6420     1.9301     2.5475     3.3355 
   H  18    4.0601     4.8708     2.7513     3.5450     2.9108     2.2036 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.5200     1.7880     0.0000 
   H  16    1.6309     2.2128     0.8768     0.0000 
   H  17    0.8924     1.6344     1.2399     0.8768     0.0000 
   H  18    4.5512     3.7862     4.5703     5.4053     5.2279     0.0000 




ATOMIC CHARGES
   S   1    0.0797457007
   O   2   -0.2539406263
   O   3   -0.1473952945
   O   4   -0.1473952945
   C   5   -0.0314333050
   C   6    0.0926319913
   C   7   -0.0543567677
   C   8   -0.0652279818
   H   9    0.0281518533
   H  10    0.0281518533
   H  11    0.0525210251
   H  12    0.0525210251
   H  13    0.0263124234
   H  14    0.0263124234
   H  15    0.0229780927
   H  16    0.0229780927
   H  17    0.0229780927
   H  18    0.2444666962


BOND ANGLES
   2    1    3   O3  So2   O2     89.997
   2    1    4   O3  So2   O2     90.003
   2    1    6   O3  So2   C3    179.974
   3    1    4   O2  So2   O2    179.974
   3    1    6   O2  So2   C3     90.000
   4    1    6   O2  So2   C3     90.000
   1    2   18  So2   O3   HO    120.000
   6    5    7   C3   C3   C3    119.999
   6    5    9   C3   C3   HC     80.000
   6    5   10   C3   C3   HC    160.002
   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  So2   C3   C3    119.999
   1    6   11  So2   C3   HC    160.002
   1    6   12  So2   C3   HC     80.000
   5    6   11   C3   C3   HC     80.000
   5    6   12   C3   C3   HC    160.002
  11    6   12   HC   C3   HC     80.002
   5    7    8   C3   C3   C3    120.001
   5    7   13   C3   C3   HC    160.009
   5    7   14   C3   C3   HC     80.000
   8    7   13   C3   C3   HC     79.990
   8    7   14   C3   C3   HC    159.999
  13    7   14   HC   C3   HC     80.009
   7    8   15   C3   C3   HC     89.996
   7    8   16   C3   C3   HC    179.974
   7    8   17   C3   C3   HC     90.004
  15    8   16   HC   C3   HC     90.000
  15    8   17   HC   C3   HC    179.974
  16    8   17   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2   18      0.026
   4    1    2   18    179.974
   6    1    2   18      0.026
   2    1    6    5    179.974
   2    1    6   11      0.026
   2    1    6   12      0.026
   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      0.026
   5    7    8   17    179.974
  13    7    8   15    179.974
  13    7    8   16    179.974
  13    7    8   17      0.026
  14    7    8   15    179.974
  14    7    8   16    179.974
  14    7    8   17      0.026