2,6-bis(4-chlorobenzenesulfonyl)-3-cyano-4-methylpyridin-1-ium-1-olate

• ChemBase ID: 84225
• Molecular Formular: C19H12Cl2N2O5S2
• Molecular Mass: 483.34498
• Monoisotopic Mass: 481.95646885
• SMILES: [n+]1(c(c(c(cc1S(=O)(=O)c1ccc(cc1)Cl)C)C#N)S(=O)(=O)c1ccc(cc1)Cl)[O-]
• Canonical SMILES: N#Cc1c(C)cc([n+](c1S(=O)(=O)c1ccc(cc1)Cl)[O-])S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H12Cl2N2O5S2/c1-12-10-18(29(25,26)15-6-2-13(20)3-7-15)23(24)19(17(12)11-22)30(27,28)16-8-4-14(21)5-9-16/h2-10H,1H3
• InChIKey: SBJMKUHZHANGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(4-chlorobenzenesulfonyl)-3-cyano-4-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-bis(4-chlorobenzenesulfonyl)-3-cyano-4-methylpyridin-1-ium-1-olate
• Synonyms: 2,6-bis[(4-chlorophenyl)sulphonyl]-3-cyano-4-methylpyridinium-1-olate

Database IDs

• MDL Number: MFCD00106661
• PubChem SID: 162071341
• PubChem CID: 2781688

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.196449
• LogD (pH = 7.4): 4.196449
• Log P: 4.196449
• Molar Refractivity: 113.471 cm^3
• Polarizability: 45.514526 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true