disodium 2-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-5-nitrobenzene-1-sulfonate

• ChemBase ID: 160347
• Molecular Formular: C14H10N2Na2O8S2
• Molecular Mass: 444.34734
• Monoisotopic Mass: 443.96739585
• SMILES: c1c(cc(c(c1)/C=C/c1ccc(cc1S(=O)(=O)[O-])N)S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H12N2O8S2.2Na/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24;;/h1-8H,15H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+
• InChIKey: RXYPPHDUSQFWID-SEPHDYHBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: disodium 2-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
• Synonyms: 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic Acid Sodium Salt; 4'-Nitro-4-aminostilbene-2,2'-disulfonic Acid Disodium Salt; 4-Amino-4'-nitrostilbene-2,2'-disulfonic Acid Disodium Salt

Database IDs

• CAS Number: 6634-82-8
• PubChem SID: 162254482
• PubChem CID: 6525254

CALCULATED PROPERTIES

• Acid pKa: -3.6915536
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.7613573
• LogD (pH = 7.4): -2.9635298
• Log P: -0.5962671
• Molar Refractivity: 92.5395 cm^3
• Polarizability: 35.731594 Å^3
• Polar Surface Area: 186.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Purple Solid

REFERENCES

• Taylor, A., et al.: Biochem., 38, 11172 (1999)