3-methanesulfonyl-2-methylpropanoic acid

• ChemBase ID: 285796
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(CC(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(CS(=O)(=O)C)C
• InChI: InChI=1S/C5H10O4S/c1-4(5(6)7)3-10(2,8)9/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: AUWZNFBJMNOSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-2-methylpropanoic acid
• IUPAC Traditional name: 3-methanesulfonyl-2-methylpropanoic acid
• Synonyms: 3-methanesulfonyl-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12823567
• PubChem SID: 180671327
• PubChem CID: 22142344

CALCULATED PROPERTIES

• Acid pKa: 3.6423562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.745281
• LogD (pH = 7.4): -4.2185855
• Log P: -0.8908002
• Molar Refractivity: 35.8085 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.985

Product Information

• Purity: 95%