2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 14119
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: VNRQLAGSSZUTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: N-(4-Fluorobenzenesulphonyl)valine; 2-(4-Fluorobenzenesulphamido)-3-methylbutyric acid 97%; 2-{[(4-Fluorophenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• CAS Number: 250714-79-5
• MDL Number: MFCD00664351
• PubChem SID: 160977426
• PubChem CID: 2774745

CALCULATED PROPERTIES

• Acid pKa: 3.0412035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5450051
• LogD (pH = 7.4): -1.591299
• Log P: 1.8798974
• Molar Refractivity: 62.9031 cm^3
• Polarizability: 25.156263 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

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

Product Information

• Purity: >95%