1-methanesulfonyl-3,3-dimethylbutan-2-one

• ChemBase ID: 240582
• Molecular Formular: C7H14O3S
• Molecular Mass: 178.24926
• Monoisotopic Mass: 178.06636531
• SMILES: S(=O)(=O)(CC(=O)C(C)(C)C)C
• Canonical SMILES: O=C(C(C)(C)C)CS(=O)(=O)C
• InChI: InChI=1S/C7H14O3S/c1-7(2,3)6(8)5-11(4,9)10/h5H2,1-4H3
• InChIKey: BIWGATANNPMMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-methanesulfonyl-3,3-dimethylbutan-2-one
• Synonyms: 1-methanesulfonyl-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD16860212
• PubChem SID: 164296492
• PubChem CID: 12426775

CALCULATED PROPERTIES

• Acid pKa: 9.776681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76271826
• LogD (pH = 7.4): 0.76092315
• Log P: 0.76274115
• Molar Refractivity: 43.6221 cm^3
• Polarizability: 17.915903 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.118

Product Information

• Purity: 95%