potassium 4-chloro-2-(thiophene-2-amido)benzoate

• ChemBase ID: 250602
• Molecular Formular: C12H7ClKNO3S
• Molecular Mass: 319.80518
• Monoisotopic Mass: 318.94722345
• SMILES: c1(c(NC(=O)c2sccc2)cc(cc1)Cl)C(=O)[O-].[K+]
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cccs1)C(=O)[O-].[K+]
• InChI: InChI=1S/C12H8ClNO3S.K/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);/q;+1/p-1
• InChIKey: DJYGTGCKAKQTCF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-chloro-2-(thiophene-2-amido)benzoate
• IUPAC Traditional name: potassium 4-chloro-2-(thiophene-2-amido)benzoate
• Synonyms: potassium 4-chloro-2-[(thien-2-ylcarbonyl)amino]benzoate

Database IDs

• MDL Number: MFCD06671603
• PubChem SID: 164306512
• PubChem CID: 23696693

CALCULATED PROPERTIES

• Acid pKa: 3.5472457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.943437
• LogD (pH = 7.4): 0.5283875
• Log P: 3.8896396
• Molar Refractivity: 81.3795 cm^3
• Polarizability: 25.828564 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.892

Product Information

• Purity: 95%