2-[(4-acetyl-2-methoxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 265825
• Molecular Formular: C11H12O4S
• Molecular Mass: 240.27558
• Monoisotopic Mass: 240.04562986
• SMILES: c1(cc(c(SCC(=O)O)cc1)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1SCC(=O)O)C(=O)C
• InChI: InChI=1S/C11H12O4S/c1-7(12)8-3-4-10(9(5-8)15-2)16-6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: DOYMHSDPBNBENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetyl-2-methoxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-acetyl-2-methoxyphenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-acetyl-2-methoxyphenyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD14705860
• PubChem SID: 164321735
• PubChem CID: 47002526

CALCULATED PROPERTIES

• Acid pKa: 3.538966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7860946
• LogD (pH = 7.4): -2.1952896
• Log P: 1.1680887
• Molar Refractivity: 61.9151 cm^3
• Polarizability: 23.869698 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%