1-Octanesulfonic acid

C8H18O3SCAS 3944-72-7194.29 g/mol

Open in Covalent MOL file
SOOOH
Sulfonic acid

Properties

Molecular formula
C8H18O3S
Molar mass
194.29 g/mol
Exact mass
194.0977 Da
Melting point
103–104 °C
logP
2.23Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number
3944-72-7
SMILES
CCCCCCCCS(=O)(=O)O
InChIKey
WLGDAKIJYPIYLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • n-Octanesulfonic acid
  • Octylsulfonic acid

Work with 1-Octanesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium octanesulfonate5324-84-5Salt Sodium Octane-1-sulfonate Hydrate207596-29-0Salt

Similar compounds

Butanesulfonic acid2386-47-282 % similar 1,4-Butanedisulfonic acid27665-39-067 % similar 1-Propanesulfonic acid5284-66-265 % similar 1,3-Propanedisulfonic acid21668-77-959 % similar 1-Hexadecanesulfonyl chloride38775-38-156 % similar 1-Octanesulfonyl chloride7795-95-156 % similar Ethanedisulfonic acid110-04-350 % similar Homotaurine3687-18-148 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook