2-(4-fluorobenzenesulfonamido)-N'-hydroxyethanimidamide

• ChemBase ID: 241671
• Molecular Formular: C8H10FN3O3S
• Molecular Mass: 247.2467032
• Monoisotopic Mass: 247.04269042
• SMILES: S(=O)(=O)(NC/C(=N/O)/N)c1ccc(cc1)F
• Canonical SMILES: O/N=C(/CNS(=O)(=O)c1ccc(cc1)F)\N
• InChI: InChI=1S/C8H10FN3O3S/c9-6-1-3-7(4-2-6)16(14,15)11-5-8(10)12-13/h1-4,11,13H,5H2,(H2,10,12)
• InChIKey: VJPBRXUCSHGMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-N'-hydroxyethanimidamide
• Synonyms: 2-(4-fluorobenzenesulfonamido)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD12794434
• PubChem SID: 164297581
• PubChem CID: 71756836

CALCULATED PROPERTIES

• Acid pKa: 9.062172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3357476
• LogD (pH = 7.4): -0.32674995
• Log P: -0.31665826
• Molar Refractivity: 55.1796 cm^3
• Polarizability: 21.716753 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%