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

• ChemBase ID: 30230
• Molecular Formular: C9H10FNO5S
• Molecular Mass: 263.2428032
• Monoisotopic Mass: 263.02637165
• SMILES: S(=O)(=O)(NC(C(=O)O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO5S/c10-6-1-3-7(4-2-6)17(15,16)11-8(5-12)9(13)14/h1-4,8,11-12H,5H2,(H,13,14)
• InChIKey: SKHNUHDOTJKEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-3-hydroxypropanoic acid
• Synonyms: 2-(4-Fluoro-benzenesulfonylamino)-3-hydroxypropionic acid; 2-(4-Fluoro-benzenesulfonylamino)-3-hydroxy-propionic acid

Database IDs

• MDL Number: MFCD03016413
• PubChem SID: 160993537
• PubChem CID: 3145517

CALCULATED PROPERTIES

• Acid pKa: 2.7131107
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.769917
• LogD (pH = 7.4): -3.5564964
• Log P: -0.05450783
• Molar Refractivity: 55.4512 cm^3
• Polarizability: 22.242006 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.469

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%