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

• ChemBase ID: 40116
• Molecular Formular: C3H8N2O3S
• Molecular Mass: 152.17222
• Monoisotopic Mass: 152.02556313
• SMILES: S(=O)(=O)(C/C(=N/O)/N)C
• Canonical SMILES: O/N=C(/CS(=O)(=O)C)\N
• InChI: InChI=1S/C3H8N2O3S/c1-9(7,8)2-3(4)5-6/h6H,2H2,1H3,(H2,4,5)
• InChIKey: PIXITPIFCMHKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-methanesulfonylethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-methanesulfonylethenimidamide
• Synonyms: N'-Hydroxy-2-(methylsulfonyl)ethanimidamide

Database IDs

• CAS Number: 446276-20-6
• MDL Number: MFCD00204089
• PubChem SID: 162044879
• PubChem CID: 9581586

CALCULATED PROPERTIES

• Acid pKa: 8.889416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.107487
• LogD (pH = 7.4): -2.1205475
• Log P: -2.1067169
• Molar Refractivity: 32.1346 cm^3
• Polarizability: 13.173891 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%