3-(2-chlorobenzamido)thiophene-2-carboxylic acid

• ChemBase ID: 235986
• Molecular Formular: C12H8ClNO3S
• Molecular Mass: 281.71482
• Monoisotopic Mass: 280.9913418
• SMILES: c1(c(NC(=O)c2c(Cl)cccc2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H8ClNO3S/c13-8-4-2-1-3-7(8)11(15)14-9-5-6-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
• InChIKey: DFOQJQLRPKSGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorobenzamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(2-chlorobenzoyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03012475
• PubChem SID: 164291896
• PubChem CID: 1485386

CALCULATED PROPERTIES

• Acid pKa: 3.556712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.952604
• LogD (pH = 7.4): 0.5304301
• Log P: 3.8896396
• Molar Refractivity: 70.5424 cm^3
• Polarizability: 25.942202 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%