(4-ethylphenyl)(3-methanesulfonylphenyl)methanone

• ChemBase ID: 283385
• Molecular Formular: C16H16O3S
• Molecular Mass: 288.36144
• Monoisotopic Mass: 288.08201537
• SMILES: S(=O)(=O)(c1cc(C(=O)c2ccc(cc2)CC)ccc1)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C16H16O3S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11H,3H2,1-2H3
• InChIKey: RZYWVIZUCNINLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13468544
• PubChem SID: 180668916
• PubChem CID: 43160456

CALCULATED PROPERTIES

• Acid pKa: 19.683207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2308974
• LogD (pH = 7.4): 3.2308974
• Log P: 3.2308974
• Molar Refractivity: 80.2793 cm^3
• Polarizability: 31.555136 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%