2-[2-(4-chlorobenzenesulfonyl)ethyl]cyclohexan-1-one

• ChemBase ID: 82719
• Molecular Formular: C14H17ClO3S
• Molecular Mass: 300.80098
• Monoisotopic Mass: 300.05869308
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCC1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1CCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClO3S/c15-12-5-7-13(8-6-12)19(17,18)10-9-11-3-1-2-4-14(11)16/h5-8,11H,1-4,9-10H2
• InChIKey: OIOAWAGTALHADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorobenzenesulfonyl)ethyl]cyclohexan-1-one
• IUPAC Traditional name: 2-[2-(4-chlorobenzenesulfonyl)ethyl]cyclohexan-1-one
• Synonyms: 2-{2-[(4-chlorophenyl)sulphonyl]ethyl}cyclohexan-1-one

Database IDs

• CAS Number: 175202-99-0
• MDL Number: MFCD00068004
• PubChem SID: 162069838
• PubChem CID: 2778997

CALCULATED PROPERTIES

• Acid pKa: 19.48999
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.127436
• LogD (pH = 7.4): 3.127436
• Log P: 3.127436
• Molar Refractivity: 75.8737 cm^3
• Polarizability: 30.44584 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true