4-(3-chloro-4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 237245
• Molecular Formular: C13H9ClFNO4S
• Molecular Mass: 329.7312632
• Monoisotopic Mass: 328.99248467
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H9ClFNO4S/c14-11-7-10(5-6-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: SMDXYZASGOAWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(3-chloro-4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 4-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD03998037
• PubChem SID: 164293155
• PubChem CID: 697821

CALCULATED PROPERTIES

• Acid pKa: 4.4896135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8148516
• LogD (pH = 7.4): -0.022818588
• Log P: 2.8652406
• Molar Refractivity: 75.1676 cm^3
• Polarizability: 29.280832 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.615

Product Information

• Purity: 95%