(Z)-N'-hydroxy-2-phenylmethanesulfonylethenimidamide

• ChemBase ID: 124631
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(C/C(=N/O)/N)Cc1ccccc1
• Canonical SMILES: O/N=C(/CS(=O)(=O)Cc1ccccc1)\N
• InChI: InChI=1S/C9H12N2O3S/c10-9(11-12)7-15(13,14)6-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11)
• InChIKey: XHGYEVLKRKNEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-phenylmethanesulfonylethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-phenylmethanesulfonylethenimidamide
• Synonyms: (Z)-2-(benzylsulfonyl)-N'-hydroxyacetimidamide

Database IDs

• PubChem SID: 162218984
• PubChem CID: 51052036

CALCULATED PROPERTIES

• Acid pKa: 9.181018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23070641
• LogD (pH = 7.4): -0.2371824
• Log P: -0.2300546
• Molar Refractivity: 56.6642 cm^3
• Polarizability: 22.625372 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true