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

• ChemBase ID: 101011
• Molecular Formular: C8H9ClN2O3S
• Molecular Mass: 248.68666
• Monoisotopic Mass: 248.00224084
• SMILES: S(=O)(=O)(C/C(=N/O)/N)c1ccc(cc1)Cl
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1ccc(cc1)Cl)\N
• InChI: InChI=1S/C8H9ClN2O3S/c9-6-1-3-7(4-2-6)15(13,14)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
• InChIKey: RJWJKIYKFMICDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(4-chlorobenzenesulfonyl)-N'-hydroxyethenimidamide; 2-(4-chlorobenzenesulfonyl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: (Z)-2-(4-chlorobenzenesulfonyl)-N'-hydroxyethenimidamide; 2-(4-chlorobenzenesulfonyl)-N'-hydroxyethanimidamide
• Synonyms: 2-[(4-chlorophenyl)sulfonyl]-N'-hydroxyethanimidamide; 2-[(4-Chlorophenyl)sulfonyl]-N-hydroxyethanimidamide; (4-Chlorophenylsulfonyl)acetamidoxime; 2-[(4-氯苯基)磺酰]-正羟基乙脒

Database IDs

• CAS Number: 70661-64-2
• MDL Number: MFCD05864482; MFCD00108602
• PubChem SID: 162087011
• PubChem CID: 9583104

CALCULATED PROPERTIES

• Acid pKa: 8.161254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6103168
• LogD (pH = 7.4): 0.54259634
• Log P: 0.61185384
• Molar Refractivity: 56.468 cm^3
• Polarizability: 22.71141 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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

Product Information

• Purity: 97%