sodium (4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide

• ChemBase ID: 82369
• Molecular Formular: C8H4ClN2NaO3S
• Molecular Mass: 266.63673
• Monoisotopic Mass: 265.95288496
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)/C(=N/[O-])/C#N.[Na+]
• Canonical SMILES: [O-]/N=C(/S(=O)(=O)c1ccc(cc1)Cl)\C#N.[Na+]
• InChI: InChI=1S/C8H5ClN2O3S.Na/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12;/h1-4,12H;/q;+1/p-1
• InChIKey: KOJKUXXOLVVLQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide
• IUPAC Traditional name: sodium (4-chlorobenzenesulfonyl)methanecarbonimidoyl cyanide
• Synonyms: sodium (4-chlorophenyl)[2-nitrilo(oxido)ethanimidoyl]dioxo-lambda~6~-sulphane

Database IDs

• CAS Number: 91982-77-3
• MDL Number: MFCD00067877
• PubChem SID: 162069488
• PubChem CID: 23670909

CALCULATED PROPERTIES

• Acid pKa: 2.7190313
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40008485
• LogD (pH = 7.4): -0.54147094
• Log P: 1.8327883
• Molar Refractivity: 52.7608 cm^3
• Polarizability: 21.11413 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true