3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-4-chlorobenzoic acid

• ChemBase ID: 230829
• Molecular Formular: C21H15ClF3NO4S
• Molecular Mass: 469.8613096
• Monoisotopic Mass: 469.03624131
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1cccc(c1)C(F)(F)F)Cc1ccccc1)Cl
• InChI: InChI=1S/C21H15ClF3NO4S/c22-18-10-9-15(20(27)28)11-19(18)31(29,30)26(13-14-5-2-1-3-6-14)17-8-4-7-16(12-17)21(23,24)25/h1-12H,13H2,(H,27,28)
• InChIKey: LZPABIQQEMEBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-4-chlorobenzoic acid
• IUPAC Traditional name: 3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-4-chlorobenzoic acid
• Synonyms: 3-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03950767
• PubChem SID: 164286739
• PubChem CID: 2396432

CALCULATED PROPERTIES

• Acid pKa: 3.7916002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8382275
• LogD (pH = 7.4): 2.2823164
• Log P: 5.5485363
• Molar Refractivity: 110.4342 cm^3
• Polarizability: 42.033672 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 6.111

Product Information

• Purity: 95%