2-{4-[3-(trifluoromethyl)benzenesulfonamido]phenyl}acetic acid

• ChemBase ID: 233793
• Molecular Formular: C15H12F3NO4S
• Molecular Mass: 359.3202896
• Monoisotopic Mass: 359.04391353
• SMILES: S(=O)(=O)(Nc1ccc(CC(=O)O)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO4S/c16-15(17,18)11-2-1-3-13(9-11)24(22,23)19-12-6-4-10(5-7-12)8-14(20)21/h1-7,9,19H,8H2,(H,20,21)
• InChIKey: SQNFRPZHMDOZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614042
• PubChem SID: 164289703
• PubChem CID: 2466483

CALCULATED PROPERTIES

• Acid pKa: 3.2229915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7187699
• LogD (pH = 7.4): -0.59965
• Log P: 2.976508
• Molar Refractivity: 80.1715 cm^3
• Polarizability: 30.652975 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%