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

• ChemBase ID: 274649
• Molecular Formular: C12H14O5S
• Molecular Mass: 270.30156
• Monoisotopic Mass: 270.05619455
• SMILES: c1(cc(C(=O)C)ccc1OC)CS(=O)CC(=O)O
• Canonical SMILES: COc1ccc(cc1CS(=O)CC(=O)O)C(=O)C
• InChI: InChI=1S/C12H14O5S/c1-8(13)9-3-4-11(17-2)10(5-9)6-18(16)7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
• InChIKey: HJHNGCDQLJERJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-acetyl-2-methoxyphenyl)methanesulfinyl]acetic acid
• IUPAC Traditional name: (5-acetyl-2-methoxyphenyl)methanesulfinylacetic acid
• Synonyms: 2-{[(5-acetyl-2-methoxyphenyl)methane]sulfinyl}acetic acid

Database IDs

• MDL Number: MFCD18838928
• PubChem SID: 164330559
• PubChem CID: 54593301

CALCULATED PROPERTIES

• Acid pKa: 3.4475548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2387097
• LogD (pH = 7.4): -3.5870717
• Log P: -0.1966761
• Molar Refractivity: 68.1774 cm^3
• Polarizability: 26.307695 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%