2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]benzoic acid

• ChemBase ID: 252948
• Molecular Formular: C10H6ClNO2S2
• Molecular Mass: 271.74314
• Monoisotopic Mass: 270.95284812
• SMILES: n1c(scc1Cl)Sc1c(C(=O)O)cccc1
• Canonical SMILES: Clc1csc(n1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C10H6ClNO2S2/c11-8-5-15-10(12-8)16-7-4-2-1-3-6(7)9(13)14/h1-5H,(H,13,14)
• InChIKey: IRHBDSNZSBMQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(4-chloro-1,3-thiazol-2-yl)thio]benzoic acid

Database IDs

• MDL Number: MFCD08691251
• PubChem SID: 164308858
• PubChem CID: 16227524

CALCULATED PROPERTIES

• Acid pKa: 3.228255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7361147
• LogD (pH = 7.4): 0.5465013
• Log P: 3.9868429
• Molar Refractivity: 66.5461 cm^3
• Polarizability: 25.132097 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.232

Product Information

• Purity: 95%