1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 265940
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1c(cc(C(=O)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)C)C(=O)C
• InChI: InChI=1S/C10H12O4S/c1-7(11)8-4-5-10(15(3,12)13)9(6-8)14-2/h4-6H,1-3H3
• InChIKey: XVNJSSYPLKKJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methanesulfonyl-3-methoxyphenyl)ethanone
• Synonyms: 1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD14705879
• PubChem SID: 164321850
• PubChem CID: 47002551

CALCULATED PROPERTIES

• Acid pKa: 15.515521
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21353061
• LogD (pH = 7.4): 0.21353061
• Log P: 0.21353061
• Molar Refractivity: 56.9276 cm^3
• Polarizability: 22.608013 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.035

Product Information

• Purity: 95%