4-methanesulfonylbutanoic acid

• ChemBase ID: 271106
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCS(=O)(=O)C
• InChI: InChI=1S/C5H10O4S/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: MLSTZXHMLRSZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 4-methanesulfonylbutanoic acid
• Synonyms: 4-methanesulfonylbutanoic acid

Database IDs

• MDL Number: MFCD12779520
• PubChem SID: 164327016
• PubChem CID: 17866982

CALCULATED PROPERTIES

• Acid pKa: 3.704006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.940062
• LogD (pH = 7.4): -4.4489803
• Log P: -1.1451253
• Molar Refractivity: 35.989 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): -1.017

Product Information

• Purity: 95%