Marvin  11270722432D          

 12 11  0  0  0  0            999 V2000
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1833    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.5724    0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:39422

> <NAME>
octane-1-sulfonic acid

> <STAR>
3

> <IUPAC_NAME>
octane-1-sulfonic acid

> <FORMULA>
C8H18O3S

> <MASS>
194.29272

> <MONOISOTOPIC_MASS>
194.09767

> <CHARGE>
0

> <SMILES>
CCCCCCCCS(O)(=O)=O

> <INCHI>
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <INCHIKEY>
WLGDAKIJYPIYLR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1764338

> <CAS_REGISTRY_NUMBER>
3944-72-7

> <CHEMIDPLUS>
3944-72-7

$$$$