(3-methanesulfonylphenyl)(phenyl)methanone

• ChemBase ID: 282659
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: S(=O)(=O)(c1cc(C(=O)c2ccccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C14H12O3S/c1-18(16,17)13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10H,1H3
• InChIKey: OMFWZKUKFTYSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)(phenyl)methanone
• IUPAC Traditional name: (3-methanesulfonylphenyl)(phenyl)methanone
• Synonyms: (3-methanesulfonylphenyl)(phenyl)methanone

Database IDs

• MDL Number: MFCD11545096
• PubChem SID: 180668190
• PubChem CID: 43338262

CALCULATED PROPERTIES

• Acid pKa: 19.683207
• 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: 27.949966 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%