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

• ChemBase ID: 42052
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(CC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-14-9-5-3-8(4-6-9)10(11)7-15(2,12)13/h3-6H,7H2,1-2H3
• InChIKey: HEFOQUIGHAKWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-(4-methoxyphenyl)ethanone
• Synonyms: 1-(4-Methoxyphenyl)-2-(methylsulfonyl)-1-ethanone; 1-(4-Methoxyphenyl)-2-(methylsulphonyl)-1-ethan-1-one; 4'-Methoxy-2-(methylsulphonyl)acetophenone

Database IDs

• CAS Number: 27918-36-1
• MDL Number: MFCD00202206
• PubChem SID: 162046815
• PubChem CID: 1483466

CALCULATED PROPERTIES

• Acid pKa: 10.286407
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23013991
• LogD (pH = 7.4): 0.22958401
• Log P: 0.230147
• Molar Refractivity: 56.6489 cm^3
• Polarizability: 22.639984 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%