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

• ChemBase ID: 39623
• Molecular Formular: C10H10F3NO4S
• Molecular Mass: 297.2509096
• Monoisotopic Mass: 297.02826347
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-4-2-3-7(5-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)
• InChIKey: OZVPEEXYQQFKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 2-({[3-(Trifluoromethyl)phenyl]sulfonyl}amino)-propanoic acid; N-3-(Trifluoromethyl)benzenesulphonylalanine; 2-[3-(Trifluoromethyl)benzenesulphonamido]propionic acid 97%; 2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)propanoic acid; 2-{[3-(trifluoromethyl)phenyl]sulfonamido}propanoic acid

Database IDs

• CAS Number: 288266-54-6
• MDL Number: MFCD00172805
• PubChem SID: 161002930
• PubChem CID: 2777710

CALCULATED PROPERTIES

• Acid pKa: 3.0475974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6914707
• LogD (pH = 7.4): -1.7421057
• Log P: 1.7275487
• Molar Refractivity: 59.6648 cm^3
• Polarizability: 23.143267 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C
• Hydrophobicity(logP): 2.63

Safety Information

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

Product Information

• Purity: >95%; 95%