(benzenesulfonyl)methanecarbonimidoyl cyanide

• ChemBase ID: 82381
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: S(=O)(=O)(c1ccccc1)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/S(=O)(=O)c1ccccc1)\C#N
• InChI: InChI=1S/C8H6N2O3S/c9-6-8(10-11)14(12,13)7-4-2-1-3-5-7/h1-5,11H
• InChIKey: WUECNENOORYKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzenesulfonyl)methanecarbonimidoyl cyanide
• IUPAC Traditional name: (benzenesulfonyl)methanecarbonimidoyl cyanide
• Synonyms: 2-hydroxyimino-2-(phenylsulphonyl)acetonitrile

Database IDs

• CAS Number: 74755-16-1
• MDL Number: MFCD00067888
• PubChem SID: 162069500
• PubChem CID: 9582201

CALCULATED PROPERTIES

• Acid pKa: 3.1131668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8535895
• LogD (pH = 7.4): -1.1423724
• Log P: 1.2287437
• Molar Refractivity: 49.0777 cm^3
• Polarizability: 19.498333 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true