methyl 4-methanesulfonylbutanoate

• ChemBase ID: 272532
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(CCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCS(=O)(=O)C
• InChI: InChI=1S/C6H12O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-5H2,1-2H3
• InChIKey: AXBHSQJTKHWHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfonylbutanoate
• IUPAC Traditional name: methyl 4-methanesulfonylbutanoate
• Synonyms: methyl 4-methanesulfonylbutanoate

Database IDs

• MDL Number: MFCD12823563
• PubChem SID: 164328442
• PubChem CID: 12424891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9992312
• LogD (pH = 7.4): -0.9992312
• Log P: -0.9992312
• Molar Refractivity: 40.7581 cm^3
• Polarizability: 16.84045 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%