2-[(2-oxopropyl)sulfanyl]benzoic acid

• ChemBase ID: 239184
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: c1(C(=O)O)c(SCC(=O)C)cccc1
• Canonical SMILES: CC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C10H10O3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: QIFGESFKZRVPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxopropyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-oxopropyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-oxopropyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD06355960
• PubChem SID: 164295094
• PubChem CID: 2492739

CALCULATED PROPERTIES

• Acid pKa: 3.3977227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33443066
• LogD (pH = 7.4): -1.6481694
• Log P: 1.7553208
• Molar Refractivity: 55.8564 cm^3
• Polarizability: 21.318964 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%