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

• ChemBase ID: 30231
• Molecular Formular: C10H12FNO5S
• Molecular Mass: 277.2693832
• Monoisotopic Mass: 277.04202171
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C10H12FNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-7(11)3-5-8/h2-6,9,12-13H,1H3,(H,14,15)
• InChIKey: LYBZUTGQYQWJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-3-hydroxybutanoic acid
• Synonyms: 2-(4-Fluoro-benzenesulfonylamino)-3-hydroxybutyric acid; 2-{[(4-fluorophenyl)sulfonyl]amino}-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD05668185
• PubChem SID: 160993538
• PubChem CID: 3145518

CALCULATED PROPERTIES

• Acid pKa: 2.8448546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.239615
• LogD (pH = 7.4): -3.1300268
• Log P: 0.3620672
• Molar Refractivity: 59.87 cm^3
• Polarizability: 24.045298 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%