2-(4-methoxybenzoylsulfanyl)acetic acid

• ChemBase ID: 60502
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: C(=O)(SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)SCC(=O)O
• InChI: InChI=1S/C10H10O4S/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: OHTVEHDAPOAVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoylsulfanyl)acetic acid
• IUPAC Traditional name: (4-methoxybenzoylsulfanyl)acetic acid
• Synonyms: [(4-Methoxybenzoyl)thio]acetic acid

Database IDs

• MDL Number: MFCD09271333
• PubChem SID: 162026243
• PubChem CID: 12222393

CALCULATED PROPERTIES

• Acid pKa: 3.2090046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52849984
• LogD (pH = 7.4): -1.703515
• Log P: 1.7403305
• Molar Refractivity: 57.0744 cm^3
• Polarizability: 22.088589 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false