1-(4-methoxyphenyl)-2-(4-methylbenzenesulfonyl)ethan-1-one

• ChemBase ID: 40670
• Molecular Formular: C16H16O4S
• Molecular Mass: 304.36084
• Monoisotopic Mass: 304.07692999
• SMILES: S(=O)(=O)(CC(=O)c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H16O4S/c1-12-3-9-15(10-4-12)21(18,19)11-16(17)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3
• InChIKey: LNBSTWIFHFGNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(4-methylbenzenesulfonyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(4-methylbenzenesulfonyl)ethanone
• Synonyms: 1-(4-Methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]-1-ethanone

Database IDs

• CAS Number: 86516-51-0
• MDL Number: MFCD00220318
• PubChem SID: 162045433
• PubChem CID: 2728809

CALCULATED PROPERTIES

• Acid pKa: 11.535691
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.858094
• LogD (pH = 7.4): 2.8580627
• Log P: 2.8580945
• Molar Refractivity: 81.2187 cm^3
• Polarizability: 32.07851 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%