4-(sulfanylmethyl)benzoic acid

• ChemBase ID: 242566
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: C(=O)(c1ccc(cc1)CS)O
• Canonical SMILES: SCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)
• InChIKey: KCTZYAAHUYSVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(sulfanylmethyl)benzoic acid
• IUPAC Traditional name: 4-(sulfanylmethyl)benzoic acid
• Synonyms: 4-(mercaptomethyl)benzoic acid

Database IDs

• CAS Number: 39088-65-8
• MDL Number: MFCD00086386
• PubChem SID: 164298476
• PubChem CID: 585039

CALCULATED PROPERTIES

• Acid pKa: 4.0662084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6688049
• LogD (pH = 7.4): -1.0062081
• Log P: 2.1148484
• Molar Refractivity: 46.1587 cm^3
• Polarizability: 17.548939 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%