2-(4-chloro-2-hydroxybenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 271633
• Molecular Formular: C12H8ClNO4S
• Molecular Mass: 297.71422
• Monoisotopic Mass: 296.98625642
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)Nc1sccc1C(=O)O
• InChI: InChI=1S/C12H8ClNO4S/c13-6-1-2-7(9(15)5-6)10(16)14-11-8(12(17)18)3-4-19-11/h1-5,15H,(H,14,16)(H,17,18)
• InChIKey: NYQDEZYRYVXDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-hydroxybenzamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chloro-2-hydroxybenzamido)thiophene-3-carboxylic acid
• Synonyms: 2-[(4-chloro-2-hydroxybenzene)amido]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD12443778
• PubChem SID: 164327543
• PubChem CID: 29565525

CALCULATED PROPERTIES

• Acid pKa: 3.7641702
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8739933
• LogD (pH = 7.4): -0.08038031
• Log P: 3.6196308
• Molar Refractivity: 71.8991 cm^3
• Polarizability: 26.610573 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 4.531

Product Information

• Purity: 95%