2-[(5-acetyl-2-methoxyphenyl)methanesulfonyl]acetic acid

• ChemBase ID: 242247
• Molecular Formular: C12H14O6S
• Molecular Mass: 286.30096
• Monoisotopic Mass: 286.05110917
• SMILES: S(=O)(=O)(CC(=O)O)Cc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CS(=O)(=O)CC(=O)O)C(=O)C
• InChI: InChI=1S/C12H14O6S/c1-8(13)9-3-4-11(18-2)10(5-9)6-19(16,17)7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
• InChIKey: JJGUVGSWKGMKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-acetyl-2-methoxyphenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (5-acetyl-2-methoxyphenyl)methanesulfonylacetic acid
• Synonyms: [(5-acetyl-2-methoxybenzyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD06370774
• PubChem SID: 164298157
• PubChem CID: 2454970

CALCULATED PROPERTIES

• Acid pKa: 3.1902483
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.37623
• LogD (pH = 7.4): -3.5369246
• Log P: -0.08978219
• Molar Refractivity: 67.7642 cm^3
• Polarizability: 26.924604 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%