2-[(4-fluorophenyl)methanesulfonyl]-N'-hydroxyethanimidamide

• ChemBase ID: 100696
• Molecular Formular: C9H11FN2O3S
• Molecular Mass: 246.2586432
• Monoisotopic Mass: 246.04744144
• SMILES: S(=O)(=O)(Cc1ccc(cc1)F)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CS(=O)(=O)Cc1ccc(cc1)F)\N
• InChI: InChI=1S/C9H11FN2O3S/c10-8-3-1-7(2-4-8)5-16(14,15)6-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12)
• InChIKey: AVDGZDWBPJLTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methanesulfonyl]-N'-hydroxyethanimidamide; (Z)-2-[(4-fluorophenyl)methanesulfonyl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: 2-[(4-fluorophenyl)methanesulfonyl]-N'-hydroxyethanimidamide; (Z)-2-[(4-fluorophenyl)methanesulfonyl]-N'-hydroxyethenimidamide
• Synonyms: 2-(4-Fluorobenzylsulphonyl)acetamidoxime 97%; 2-(4-Fluorobenzylsulfonyl)acetamidoxime; (4-Fluoro-alpha-toluenesulfonyl)acetamidoxime; 2-(4-氟苯甲基磺酰)羟基乙脒

Database IDs

• CAS Number: 175276-85-4
• MDL Number: MFCD09998199; MFCD00052932
• PubChem SID: 162087787
• PubChem CID: 9580386

CALCULATED PROPERTIES

• Acid pKa: 8.62503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08829126
• LogD (pH = 7.4): -0.11244951
• Log P: -0.08735267
• Molar Refractivity: 56.8806 cm^3
• Polarizability: 22.393488 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A