2-hydroxyethane-1-sulfonic acid

• ChemBase ID: 127876
• Molecular Formular: C2H6O4S
• Molecular Mass: 126.13164
• Monoisotopic Mass: 125.99867967
• SMILES: O=S(=O)(O)CCO
• Canonical SMILES: OCCS(=O)(=O)O
• InChI: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
• InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethane-1-sulfonic acid
• IUPAC Traditional name: sodium isethionate
• Synonyms: Isethionic acid

Database IDs

• CAS Number: 107-36-8
• PubChem SID: 162222193
• PubChem CID: 7866
• CHEBI ID: 1157
• Chemspider ID: 7578
• KEGG ID: C05123
• Wikipedia Title: Isethionic_acid

CALCULATED PROPERTIES

• Acid pKa: -1.4437075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8746734
• LogD (pH = 7.4): -3.874685
• Log P: -2.9093919
• Molar Refractivity: 22.9476 cm^3
• Polarizability: 9.935904 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191–194 °C
• Density: 1.63 g/cm^3