4-[2-chloro-5-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid

• ChemBase ID: 236299
• Molecular Formular: C15H11ClF3NO4S
• Molecular Mass: 393.7653496
• Monoisotopic Mass: 393.00494118
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCc1ccc(cc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO4S/c16-12-6-5-11(15(17,18)19)7-13(12)25(23,24)20-8-9-1-3-10(4-2-9)14(21)22/h1-7,20H,8H2,(H,21,22)
• InChIKey: WQKYISBKIBZLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-5-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[2-chloro-5-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-[({[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid

Database IDs

• MDL Number: MFCD06335588
• PubChem SID: 164292209
• PubChem CID: 3403386

CALCULATED PROPERTIES

• Acid pKa: 4.065116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2196758
• LogD (pH = 7.4): 0.5340144
• Log P: 3.6669018
• Molar Refractivity: 85.7599 cm^3
• Polarizability: 32.638836 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.363

Product Information

• Purity: 95%