(4-methylbenzenesulfonyl)methanecarbonimidoyl cyanide

• ChemBase ID: 82419
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/S(=O)(=O)c1ccc(cc1)C)\C#N
• InChI: InChI=1S/C9H8N2O3S/c1-7-2-4-8(5-3-7)15(13,14)9(6-10)11-12/h2-5,12H,1H3
• InChIKey: DRSUYPDLWGTIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylbenzenesulfonyl)methanecarbonimidoyl cyanide
• IUPAC Traditional name: (4-methylbenzenesulfonyl)methanecarbonimidoyl cyanide
• Synonyms: 2-hydroxyimino-2-[(4-methylphenyl)sulphonyl]acetonitrile

Database IDs

• CAS Number: 175201-58-8
• MDL Number: MFCD02677732
• PubChem SID: 162069538
• PubChem CID: 9582209

CALCULATED PROPERTIES

• Acid pKa: 3.2836065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24850428
• LogD (pH = 7.4): -0.626435
• Log P: 1.7421651
• Molar Refractivity: 54.1189 cm^3
• Polarizability: 21.249752 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true