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

• ChemBase ID: 39626
• Molecular Formular: C16H14F3NO4S
• Molecular Mass: 373.3468696
• Monoisotopic Mass: 373.05956359
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C16H14F3NO4S/c17-16(18,19)12-7-4-8-13(10-12)25(23,24)20-14(15(21)22)9-11-5-2-1-3-6-11/h1-8,10,14,20H,9H2,(H,21,22)
• InChIKey: JFDJLMGVJXHLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 3-Phenyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)propanoic acid; N-{[3-(Trifluoromethyl)phenyl]sulphonyl}-DL-phenylalanine; 3-Phenyl-2-({[3-(trifluoromethyl)phenyl]sulphonyl}amino)propanoic acid 97%; 3-phenyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)propanoic acid; N-[3-(Trifluoromethyl)phenylsulfonyl]-DL-phenylalanine

Database IDs

• CAS Number: 250714-63-7
• MDL Number: MFCD00173005
• PubChem SID: 161002933
• PubChem CID: 2776443

CALCULATED PROPERTIES

• Acid pKa: 3.4706655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3640046
• LogD (pH = 7.4): -0.0010605162
• Log P: 3.3838751
• Molar Refractivity: 84.2838 cm^3
• Polarizability: 32.46859 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135°C; 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 96%