2-methanesulfonylcyclohexan-1-one

• ChemBase ID: 266355
• Molecular Formular: C7H12O3S
• Molecular Mass: 176.23338
• Monoisotopic Mass: 176.05071524
• SMILES: S(=O)(=O)(C1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCC1S(=O)(=O)C
• InChI: InChI=1S/C7H12O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
• InChIKey: KILKRQFHFYYRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylcyclohexan-1-one
• IUPAC Traditional name: 2-methanesulfonylcyclohexan-1-one
• Synonyms: 2-methanesulfonylcyclohexan-1-one

Database IDs

• MDL Number: MFCD15209655
• PubChem SID: 164322265
• PubChem CID: 12268302

CALCULATED PROPERTIES

• Acid pKa: 9.248837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29122394
• LogD (pH = 7.4): 0.2851979
• Log P: 0.2913013
• Molar Refractivity: 41.7623 cm^3
• Polarizability: 17.205603 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.366

Product Information

• Purity: 95%