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

• ChemBase ID: 39620
• Molecular Formular: C15H12F3NO4S
• Molecular Mass: 359.3202896
• Monoisotopic Mass: 359.04391353
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-4-8-12(9-11)24(22,23)19-13(14(20)21)10-5-2-1-3-6-10/h1-9,13,19H,(H,20,21)
• InChIKey: XYHSYEXRCKCHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: phenyl(3-(trifluoromethyl)benzenesulfonamido)acetic acid
• Synonyms: 2-Phenyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)acetic acid; Phenyl({[3-(trifluoromethyl)phenyl]sulphonyl}amino)acetic acid; N-[Carboxy(phenyl)methyl]-3-(trifluoromethyl)benzenesulphonamide; N-{[3-(Trifluoromethyl)phenyl]sulphonyl}-DL-phenylglycine 97%; 2-phenyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• CAS Number: 250714-41-1
• MDL Number: MFCD00172802
• PubChem SID: 161002927
• PubChem CID: 2776441

CALCULATED PROPERTIES

• Acid pKa: 3.2867799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8998076
• LogD (pH = 7.4): -0.334681
• Log P: 3.095214
• Molar Refractivity: 79.5288 cm^3
• Polarizability: 30.658033 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%