3-[3,5-bis(trifluoromethyl)benzenesulfonamido]-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 250972
• Molecular Formular: C17H12ClF6NO4S
• Molecular Mass: 475.7898992
• Monoisotopic Mass: 475.00797587
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1c(Cl)cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H12ClF6NO4S/c18-13-4-2-1-3-12(13)14(8-15(26)27)25-30(28,29)11-6-9(16(19,20)21)5-10(7-11)17(22,23)24/h1-7,14,25H,8H2,(H,26,27)
• InChIKey: KIANTSHVUUQFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)benzenesulfonamido]-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)benzenesulfonamido]-3-(2-chlorophenyl)propanoic acid
• Synonyms: 3-{[3,5-bis(trifluoromethyl)benzene]sulfonamido}-3-(2-chlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD06371666
• PubChem SID: 164306882
• PubChem CID: 4838607

CALCULATED PROPERTIES

• Acid pKa: 3.0218372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.219277
• LogD (pH = 7.4): 1.1883907
• Log P: 4.6619306
• Molar Refractivity: 94.9316 cm^3
• Polarizability: 35.948418 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.456

Product Information

• Purity: 95%