(4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide

• ChemBase ID: 82380
• Molecular Formular: C8H5ClN2O3S
• Molecular Mass: 244.6549
• Monoisotopic Mass: 243.97094071
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/S(=O)(=O)c1ccc(cc1)Cl)\C#N
• InChI: InChI=1S/C8H5ClN2O3S/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12/h1-4,12H
• InChIKey: HJVLCJDWUSCNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide
• IUPAC Traditional name: (4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide
• Synonyms: 2-[(4-chlorophenyl)sulphonyl]-2-hydroxyiminoacetonitrile

Database IDs

• CAS Number: 74755-02-5
• MDL Number: MFCD00067887
• PubChem SID: 162069499
• PubChem CID: 9582200

CALCULATED PROPERTIES

• Acid pKa: 2.7190313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40008485
• LogD (pH = 7.4): -0.54147094
• Log P: 1.8327883
• Molar Refractivity: 53.8825 cm^3
• Polarizability: 21.458513 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true