2-(4-fluorobenzenesulfonamidooxy)acetic acid

• ChemBase ID: 240337
• Molecular Formular: C8H8FNO5S
• Molecular Mass: 249.2162232
• Monoisotopic Mass: 249.01072158
• SMILES: S(=O)(=O)(NOCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CONS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H8FNO5S/c9-6-1-3-7(4-2-6)16(13,14)10-15-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: JYCJJJKCRVCGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamidooxy)acetic acid
• IUPAC Traditional name: (4-fluorobenzenesulfonamidooxy)acetic acid
• Synonyms: ({[(4-fluorophenyl)sulfonyl]amino}oxy)acetic acid

Database IDs

• MDL Number: MFCD06359955
• PubChem SID: 164296247
• PubChem CID: 2529383

CALCULATED PROPERTIES

• Acid pKa: 2.6309009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.208534
• LogD (pH = 7.4): -2.8899271
• Log P: 0.5747408
• Molar Refractivity: 50.7638 cm^3
• Polarizability: 20.50664 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.585

Product Information

• Purity: 95%