2-(4-methylbenzenesulfonyl)cyclohexan-1-one

• ChemBase ID: 259071
• Molecular Formular: C13H16O3S
• Molecular Mass: 252.32934
• Monoisotopic Mass: 252.08201537
• SMILES: S(=O)(=O)(C1C(=O)CCCC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CCCCC1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16O3S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,13H,2-5H2,1H3
• InChIKey: AAACOSUXEVDPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)cyclohexan-1-one
• Synonyms: 2-[(4-methylbenzene)sulfonyl]cyclohexan-1-one

Database IDs

• MDL Number: MFCD01926776
• PubChem SID: 164314981
• PubChem CID: 3333809

CALCULATED PROPERTIES

• Acid pKa: 10.551451
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.919245
• LogD (pH = 7.4): 2.9189427
• Log P: 2.9192488
• Molar Refractivity: 66.3321 cm^3
• Polarizability: 26.628761 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%