(4-methanesulfonylphenyl)(phenyl)methanone

• ChemBase ID: 269783
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: S(=O)(=O)(c1ccc(C(=O)c2ccccc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H12O3S/c1-18(16,17)13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: JXUAEWZXTZYIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)(phenyl)methanone
• IUPAC Traditional name: (4-methanesulfonylphenyl)(phenyl)methanone
• Synonyms: (4-methanesulfonylphenyl)(phenyl)methanone

Database IDs

• MDL Number: MFCD11545097
• PubChem SID: 164325693
• PubChem CID: 11414292

CALCULATED PROPERTIES

• Acid pKa: 19.67101
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2729075
• LogD (pH = 7.4): 2.2729075
• Log P: 2.2729075
• Molar Refractivity: 70.6371 cm^3
• Polarizability: 27.95049 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%