4-[(2-hydroxyethyl)sulfanyl]benzoic acid

• ChemBase ID: 311283
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)(c1ccc(SCCO)cc1)O
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: NMWAITMVPVIPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfanyl]benzoic acid
• Synonyms: 4-[(2-hydroxyethyl)thio]benzoic acid

Database IDs

• CAS Number: 7184-99-8
• MDL Number: MFCD01048822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10653645
• LogD (pH = 7.4): -1.791031
• Log P: 1.3092585
• Molar Refractivity: 52.5686 cm^3
• Polarizability: 20.021795 Å^3
• Polar Surface Area: 57.53 Å^2