(3-methanesulfonylphenyl)(4-methylphenyl)methanone

• ChemBase ID: 283386
• Molecular Formular: C15H14O3S
• Molecular Mass: 274.33486
• Monoisotopic Mass: 274.06636531
• SMILES: S(=O)(=O)(c1cc(C(=O)c2ccc(cc2)C)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H14O3S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10H,1-2H3
• InChIKey: UUPAHTLTXRNWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)(4-methylphenyl)methanone
• IUPAC Traditional name: (3-methanesulfonylphenyl)(4-methylphenyl)methanone
• Synonyms: (3-methanesulfonylphenyl)(4-methylphenyl)methanone

Database IDs

• MDL Number: MFCD12541754
• PubChem SID: 180668917
• PubChem CID: 43160861

CALCULATED PROPERTIES

• Acid pKa: 19.683207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7863288
• LogD (pH = 7.4): 2.7863288
• Log P: 2.7863288
• Molar Refractivity: 75.6783 cm^3
• Polarizability: 29.714138 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%