3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 39634
• Molecular Formular: C12H14F3NO4S
• Molecular Mass: 325.3040696
• Monoisotopic Mass: 325.05956359
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
• InChIKey: KVNFXYSAEPLUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• Synonyms: 3-Methyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)butanoic acid; 3-Methyl-2-[3-(trifluoromethyl)benzenesulphonylamino]butyric acid 97%; 3-methyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)butanoic acid

Database IDs

• CAS Number: 250714-85-3
• MDL Number: MFCD00173010
• PubChem SID: 161002941
• PubChem CID: 2775542

CALCULATED PROPERTIES

• Acid pKa: 3.2852576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4181952
• LogD (pH = 7.4): -0.8151333
• Log P: 2.6150439
• Molar Refractivity: 68.6604 cm^3
• Polarizability: 26.719315 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

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

Product Information

• Purity: >95%