(E)-2-(benzenesulfonyl)-N'-hydroxyethenimidamide

• ChemBase ID: 124629
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(C/C(=N\O)/N)c1ccccc1
• Canonical SMILES: O/N=C(\CS(=O)(=O)c1ccccc1)/N
• InChI: InChI=1S/C8H10N2O3S/c9-8(10-11)6-14(12,13)7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
• InChIKey: JDJJCAFDNKSAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(benzenesulfonyl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-(benzenesulfonyl)-N'-hydroxyethenimidamide
• Synonyms: (E)-N'-hydroxy-2-(phenylsulfonyl)acetimidamide

Database IDs

• PubChem SID: 162218982
• PubChem CID: 5702783

CALCULATED PROPERTIES

• Acid pKa: 8.657981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.007029832
• LogD (pH = 7.4): -0.015485467
• Log P: 0.007809159
• Molar Refractivity: 51.6632 cm^3
• Polarizability: 20.76375 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true