2-(benzenesulfonyl)-N'-hydroxyethanimidamide

• ChemBase ID: 92680
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1ccccc1)C/C(=N/O)/N
• 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: 2-(benzenesulfonyl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(benzenesulfonyl)-N'-hydroxyethanimidamide
• Synonyms: (Benzenesulphonyl)acetamide oxime 98%

Database IDs

• MDL Number: MFCD00170685
• PubChem SID: 162079378
• PubChem CID: 9580370

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

PROPERTIES

Safety Information

• Storage Warning: Irritant