3-(ethanesulfonyl)propanoic acid

• ChemBase ID: 34118
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: C(=O)(CCS(=O)(=O)CC)O
• Canonical SMILES: CCS(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C5H10O4S/c1-2-10(8,9)4-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: JAHSNQRETVXCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(ethanesulfonyl)propanoic acid
• Synonyms: 3-(Ethylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD08274908
• PubChem SID: 160997425
• PubChem CID: 24698782

CALCULATED PROPERTIES

• Acid pKa: 3.687158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.736002
• LogD (pH = 7.4): -4.2353907
• Log P: -0.9247893
• Molar Refractivity: 35.8996 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false