4-[(3-hydroxypropyl)sulfanyl]benzoic acid

• ChemBase ID: 272213
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: C(=O)(c1ccc(SCCCO)cc1)O
• Canonical SMILES: OCCCSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O3S/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2,(H,12,13)
• InChIKey: NOPGXVRIIXQAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxypropyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(3-hydroxypropyl)sulfanyl]benzoic acid
• Synonyms: 4-[(3-hydroxypropyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD11647930
• PubChem SID: 164328123
• PubChem CID: 43169848

CALCULATED PROPERTIES

• Acid pKa: 4.1020336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.113323465
• LogD (pH = 7.4): -1.572534
• Log P: 1.5251256
• Molar Refractivity: 57.28 cm^3
• Polarizability: 21.855574 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%