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

• ChemBase ID: 233558
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1c(F)cccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccccc1F)C
• InChI: InChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: PQVVECYLSLMVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-fluorobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: 2-{[(2-fluorophenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD04615237
• PubChem SID: 164289468
• PubChem CID: 2958382

CALCULATED PROPERTIES

• Acid pKa: 3.0664709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5219774
• LogD (pH = 7.4): -1.6053349
• Log P: 1.8798974
• Molar Refractivity: 62.9031 cm^3
• Polarizability: 25.158045 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
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%