5-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-2-chlorobenzoic acid

• ChemBase ID: 231089
• Molecular Formular: C21H15ClF3NO4S
• Molecular Mass: 469.8613096
• Monoisotopic Mass: 469.03624131
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)Cc1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H15ClF3NO4S/c22-19-10-9-17(12-18(19)20(27)28)31(29,30)26(13-14-5-2-1-3-6-14)16-8-4-7-15(11-16)21(23,24)25/h1-12H,13H2,(H,27,28)
• InChIKey: XOROSUTXJXIDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-2-chlorobenzoic acid
• IUPAC Traditional name: 5-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-2-chlorobenzoic acid
• Synonyms: 5-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03956513
• PubChem SID: 164286999
• PubChem CID: 2389220

CALCULATED PROPERTIES

• Acid pKa: 2.7392056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8553028
• LogD (pH = 7.4): 2.050025
• Log P: 5.5485363
• Molar Refractivity: 110.4342 cm^3
• Polarizability: 42.026474 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.811

Product Information

• Purity: 95%