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

• ChemBase ID: 231369
• Molecular Formular: C12H8ClNO3S
• Molecular Mass: 281.71482
• Monoisotopic Mass: 280.9913418
• SMILES: c1(c(NC(=O)c2sccc2)cc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: ZMIWMDASNXKBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01137075
• PubChem SID: 164287279
• PubChem CID: 777048

CALCULATED PROPERTIES

• Acid pKa: 3.5472457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.943437
• LogD (pH = 7.4): 0.5283875
• Log P: 3.8896396
• Molar Refractivity: 70.5424 cm^3
• Polarizability: 25.930227 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%