(Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide

• ChemBase ID: 42085
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(C/C(=N/O)/N)c1ccc(cc1)C
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1ccc(cc1)C)\N
• InChI: InChI=1S/C9H12N2O3S/c1-7-2-4-8(5-3-7)15(13,14)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: ZPEOWHYBZZPAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide; N'-hydroxy-2-(4-methylbenzenesulfonyl)ethanimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-methylbenzenesulfonyl)ethenimidamide; N'-hydroxy-2-(4-methylbenzenesulfonyl)ethanimidamide
• Synonyms: N'-Hydroxy-2-[(4-methylphenyl)sulfonyl]-ethanimidamide; N'-hydroxy-2-[(4-methylphenyl)sulfonyl]ethanimidamide; N'-Hydroxy-2-[(4-methylphenyl)sulphonyl]ethanimidamide; (4-Methylphenylsulphonyl)acetamide oxime

Database IDs

• CAS Number: 72660-98-1
• MDL Number: MFCD00955443
• PubChem SID: 162046848
• PubChem CID: 9582827

CALCULATED PROPERTIES

• Acid pKa: 8.7948065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5205456
• LogD (pH = 7.4): 0.50410664
• Log P: 0.5212305
• Molar Refractivity: 56.7044 cm^3
• Polarizability: 22.51864 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%