methyl 2-methanesulfonylpropanoate

• ChemBase ID: 247799
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(C(C(=O)OC)C)C
• Canonical SMILES: COC(=O)C(S(=O)(=O)C)C
• InChI: InChI=1S/C5H10O4S/c1-4(5(6)9-2)10(3,7)8/h4H,1-3H3
• InChIKey: QJHLMQITLBMLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonylpropanoate
• IUPAC Traditional name: methyl 2-methanesulfonylpropanoate
• Synonyms: methyl 2-methanesulfonylpropanoate

Database IDs

• MDL Number: MFCD16045024
• PubChem SID: 164303709
• PubChem CID: 12007536

CALCULATED PROPERTIES

• Acid pKa: 12.046543
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6517626
• LogD (pH = 7.4): -0.65177226
• Log P: -0.6517625
• Molar Refractivity: 35.6316 cm^3
• Polarizability: 15.026596 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%