(pyridine-2-sulfonyl)methanecarbonimidoyl cyanide

• ChemBase ID: 82386
• Molecular Formular: C7H5N3O3S
• Molecular Mass: 211.1979
• Monoisotopic Mass: 211.00516204
• SMILES: S(=O)(=O)(c1ccccn1)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/S(=O)(=O)c1ccccn1)\C#N
• InChI: InChI=1S/C7H5N3O3S/c8-5-7(10-11)14(12,13)6-3-1-2-4-9-6/h1-4,11H
• InChIKey: YGMWCSZEJYENBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridine-2-sulfonyl)methanecarbonimidoyl cyanide
• IUPAC Traditional name: (pyridine-2-sulfonyl)methanecarbonimidoyl cyanide
• Synonyms: 2-hydroxyimino-2-(2-pyridylsulphonyl)acetonitrile

Database IDs

• CAS Number: 175137-69-6
• MDL Number: MFCD00067890
• PubChem SID: 162069505
• PubChem CID: 5708954

CALCULATED PROPERTIES

• Acid pKa: 2.7063875
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6308626
• LogD (pH = 7.4): -1.7687918
• Log P: 0.60552883
• Molar Refractivity: 47.2343 cm^3
• Polarizability: 18.67822 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true