disodium 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole-4-sulfonate

• ChemBase ID: 126176
• Molecular Formular: C20H12N4Na2O12S4
• Molecular Mass: 674.56842
• Monoisotopic Mass: 673.91299441
• SMILES: [Na+].[Na+].O=S(=O)(O)c1cc2[nH]c(nc2c(c1)S(=O)(=O)[O-])c1ccc(c2nc3c(cc(cc3[nH]2)S(=O)(=O)O)S(=O)(=O)[O-])cc1
• Canonical SMILES: [O-]S(=O)(=O)c1cc(cc2c1nc([nH]2)c1ccc(cc1)c1nc2c([nH]1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C20H14N4O12S4.2Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
• InChIKey: GLCJMPWWQKKJQZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole-4-sulfonate
• IUPAC Traditional name: disodium 6-sulfo-2-[4-(6-sulfo-4-sulfonato-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole-4-sulfonate
• Synonyms: Bisdisulizole disodium

Database IDs

• CAS Number: 180898-37-7
• PubChem SID: 162220517
• PubChem CID: 11158166
• Chemspider ID: 9333274
• Wikipedia Title: Bisdisulizole_disodium

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: -3.6661065
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): -8.202467
• LogD (pH = 7.4): -8.222398
• Log P: -8.056448
• Molar Refractivity: 154.3288 cm^3
• Polarizability: 57.895382 Å^3
• Polar Surface Area: 280.5 Å^2
• Rotatable Bonds: 6