4-chloro-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]benzoic acid

• ChemBase ID: 237096
• Molecular Formular: C14H8Cl2F3NO4S
• Molecular Mass: 414.1838296
• Monoisotopic Mass: 412.95031876
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)ccc(c1)Cl)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C(=O)O
• InChI: InChI=1S/C14H8Cl2F3NO4S/c15-7-1-3-9(13(21)22)12(5-7)20-25(23,24)8-2-4-11(16)10(6-8)14(17,18)19/h1-6,20H,(H,21,22)
• InChIKey: KORKJBPWTGQVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 4-chloro-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]benzoic acid
• Synonyms: 4-chloro-2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD06341672
• PubChem SID: 164293006
• PubChem CID: 2128678

CALCULATED PROPERTIES

• Acid pKa: 4.024614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7172287
• LogD (pH = 7.4): 0.9417015
• Log P: 4.204432
• Molar Refractivity: 85.7297 cm^3
• Polarizability: 32.828423 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.762

Product Information

• Purity: 95%