3,5-dichloro-2-(2-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 233643
• Molecular Formular: C13H8Cl2FNO4S
• Molecular Mass: 364.1763232
• Monoisotopic Mass: 362.95351232
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(cc1Cl)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C13H8Cl2FNO4S/c14-7-5-8(13(18)19)12(9(15)6-7)17-22(20,21)11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)
• InChIKey: ZLAJEUNNFGHYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-(2-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-(2-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 3,5-dichloro-2-{[(2-fluorophenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD04610247
• PubChem SID: 164289553
• PubChem CID: 2451333

CALCULATED PROPERTIES

• Acid pKa: 3.655952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6268137
• LogD (pH = 7.4): 0.05653968
• Log P: 3.4692852
• Molar Refractivity: 79.9724 cm^3
• Polarizability: 31.23114 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 4.415

Product Information

• Purity: 95%