(Z)-2-(4-fluorobenzenesulfonyl)-N'-hydroxyethenimidamide

• ChemBase ID: 9584
• Molecular Formular: C8H9FN2O3S
• Molecular Mass: 232.2320632
• Monoisotopic Mass: 232.03179138
• SMILES: c1c(ccc(c1)S(=O)(=O)C/C(=N/O)/N)F
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1ccc(cc1)F)\N
• InChI: InChI=1S/C8H9FN2O3S/c9-6-1-3-7(4-2-6)15(13,14)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
• InChIKey: STPCRDRACVTHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(4-fluorobenzenesulfonyl)-N'-hydroxyethenimidamide; 2-(4-fluorobenzenesulfonyl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: (Z)-2-(4-fluorobenzenesulfonyl)-N'-hydroxyethenimidamide; 2-(4-fluorobenzenesulfonyl)-N'-hydroxyethanimidamide
• Synonyms: 2-(4-Fluorobenzenesulfonyl)acetamide oxime; 2-[(4-fluorophenyl)sulfonyl]-N'-hydroxyethanimidamide; 2-(4-Fluorobenzenesulphonyl)acetamidoxime 97%

Database IDs

• CAS Number: 175203-76-6
• MDL Number: MFCD00205110
• PubChem SID: 160972891
• PubChem CID: 9580384

CALCULATED PROPERTIES

• Acid pKa: 8.132841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14890009
• LogD (pH = 7.4): 0.07694961
• Log P: 0.1505111
• Molar Refractivity: 51.8796 cm^3
• Polarizability: 20.547445 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%