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

• ChemBase ID: 124630
• 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: (E)-2-(4-chlorobenzenesulfonyl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-(4-chlorobenzenesulfonyl)-N'-hydroxyethenimidamide
• Synonyms: (E)-2-((4-chlorophenyl)sulfonyl)-N'-hydroxyacetimidamide

Database IDs

• PubChem SID: 162218983
• PubChem CID: 5712806

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