4-chloro-3-(thiophene-2-amido)benzoic acid

• ChemBase ID: 228272
• Molecular Formular: C12H8ClNO3S
• Molecular Mass: 281.71482
• Monoisotopic Mass: 280.9913418
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)c1sccc1
• Canonical SMILES: Clc1ccc(cc1NC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3S/c13-8-4-3-7(12(16)17)6-9(8)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: IZVSYFRATKXUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(thiophene-2-amido)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(thiophene-2-amido)benzoic acid
• Synonyms: 4-Chloro-3-[(thiophene-2-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD03147268
• PubChem SID: 164284182
• PubChem CID: 1242768

CALCULATED PROPERTIES

• Acid pKa: 3.9415748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6740062
• LogD (pH = 7.4): 0.047910027
• Log P: 3.2396395
• Molar Refractivity: 70.5424 cm^3
• Polarizability: 25.939596 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%