2-(4-bromo-2-chlorobenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 272094
• Molecular Formular: C12H7BrClNO3S
• Molecular Mass: 360.61088
• Monoisotopic Mass: 358.90185377
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)C(=O)Nc1sccc1C(=O)O
• InChI: InChI=1S/C12H7BrClNO3S/c13-6-1-2-7(9(14)5-6)10(16)15-11-8(12(17)18)3-4-19-11/h1-5H,(H,15,16)(H,17,18)
• InChIKey: KXRCNOXFEQGGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorobenzamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-bromo-2-chlorobenzamido)thiophene-3-carboxylic acid
• Synonyms: 2-[(4-bromo-2-chlorobenzene)amido]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD12602634
• PubChem SID: 164328004
• PubChem CID: 43805418

CALCULATED PROPERTIES

• Acid pKa: 3.7643564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9553504
• LogD (pH = 7.4): 1.4126663
• Log P: 4.691949
• Molar Refractivity: 77.541 cm^3
• Polarizability: 28.933983 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.897

Product Information

• Purity: 95%