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

• ChemBase ID: 275522
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(C(=O)O)c(SCCO)cccc1
• Canonical SMILES: OCCSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O3S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: JCSPGCUGRGURES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58980-52-2
• MDL Number: MFCD00020273
• PubChem SID: 164331432
• PubChem CID: 289416

CALCULATED PROPERTIES

• Acid pKa: 3.4100912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76866275
• LogD (pH = 7.4): -2.0910845
• Log P: 1.3092585
• Molar Refractivity: 52.5686 cm^3
• Polarizability: 20.026491 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%