methyl 2-methanesulfonylacetate

• ChemBase ID: 9778
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: S(=O)(=O)(CC(=O)OC)C
• Canonical SMILES: COC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3
• InChIKey: RQKDASVRZONLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonylacetate
• IUPAC Traditional name: methyl 2-methanesulfonylacetate
• Synonyms: Methyl methanesulfonylacetate; Methyl methanesulfonylacetate; Methylsulfonylacetic acid methyl ester; Methyl methylsulfonylacetate; 甲磺酰乙酸甲酯

Database IDs

• CAS Number: 62020-09-1
• MDL Number: MFCD00051842
• Beilstein Number: 2412782
• PubChem SID: 160973085
• PubChem CID: 2759918

CALCULATED PROPERTIES

• Acid pKa: 11.461073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2205272
• LogD (pH = 7.4): -1.2205644
• Log P: -1.2205267
• Molar Refractivity: 31.1377 cm^3
• Polarizability: 13.21938 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C; 62-63°C

Safety Information

• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98+%