(3-methanesulfonylphenyl)(4-methoxyphenyl)methanone

• ChemBase ID: 278404
• Molecular Formular: C15H14O4S
• Molecular Mass: 290.33426
• Monoisotopic Mass: 290.06127993
• SMILES: S(=O)(=O)(c1cc(C(=O)c2ccc(cc2)OC)ccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H14O4S/c1-19-13-8-6-11(7-9-13)15(16)12-4-3-5-14(10-12)20(2,17)18/h3-10H,1-2H3
• InChIKey: PZZFMUYOIFHKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13661214
• PubChem SID: 164334314
• PubChem CID: 43338402

CALCULATED PROPERTIES

• Acid pKa: 19.683207
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.115236
• LogD (pH = 7.4): 2.115236
• Log P: 2.115236
• Molar Refractivity: 77.1003 cm^3
• Polarizability: 30.47386 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%