2-methanesulfonylacetic acid

• ChemBase ID: 262931
• Molecular Formular: C3H6O4S
• Molecular Mass: 138.14234
• Monoisotopic Mass: 137.99867967
• SMILES: S(=O)(=O)(CC(=O)O)C
• Canonical SMILES: OC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
• InChIKey: NYEHUAQIJXERLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylacetic acid
• IUPAC Traditional name: methanesulfonylacetic acid
• Synonyms: Methanesulfonylacetic acid; Methylsulfonylacetic acid; 2-methanesulfonylacetic acid; 2-(Methylsulfonyl)acetic acid; 甲磺酰乙酸

Database IDs

• CAS Number: 2516-97-4
• MDL Number: MFCD00051843
• Beilstein Number: 1760342
• PubChem SID: 164318841
• PubChem CID: 3732841

CALCULATED PROPERTIES

• Acid pKa: 3.0076303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.822038
• LogD (pH = 7.4): -4.8401
• Log P: -1.3664207
• Molar Refractivity: 26.3686 cm^3
• Polarizability: 11.199067 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 114-119°C
• Hydrophobicity(logP): -1.151

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%