octane-1-sulfonic acid

• ChemBase ID: 106219
• Molecular Formular: C8H18O3S
• Molecular Mass: 194.29172
• Monoisotopic Mass: 194.09766544
• SMILES: CCCCCCCCS(=O)(=O)O
• Canonical 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

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1-sulfonic acid
• IUPAC Traditional name: 1-octanesulfonic acid
• Synonyms: 1-OCTANESULFONIC ACID SODIUM SALT, HPLC GRADE

Database IDs

• PubChem SID: 162105919
• PubChem CID: 49939

CALCULATED PROPERTIES

• Acid pKa: -0.43297353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.082289435
• LogD (pH = 7.4): -0.08240796
• Log P: 2.2939894
• Molar Refractivity: 48.9329 cm^3
• Polarizability: 20.111826 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: HPLC