5-(2-chlorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 123837
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: c1(sc(cc1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7ClO2S/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: NOTFXXFIWUZPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(2-chlorophenyl)thiophene-2-carboxylic acid

Database IDs

• PubChem SID: 162218190
• PubChem CID: 16060158

CALCULATED PROPERTIES

• Acid pKa: 3.34227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6490172
• LogD (pH = 7.4): 0.37488747
• Log P: 3.7916863
• Molar Refractivity: 59.9292 cm^3
• Polarizability: 24.162548 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true