disodium 4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]benzen-1-olate

• ChemBase ID: 162315
• Molecular Formular: C12H6N2Na2O6S2
• Molecular Mass: 384.29538
• Monoisotopic Mass: 383.94626648
• SMILES: c1(ccc(cc1SSc1cc(ccc1[O-])[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]c1ccc(cc1SSc1cc(ccc1[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C12H8N2O6S2.2Na/c15-9-3-1-7(13(17)18)5-11(9)21-22-12-6-8(14(19)20)2-4-10(12)16;;/h1-6,15-16H;;/q;2*+1/p-2
• InChIKey: DPAAZYIZNQQVSP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]benzen-1-olate
• IUPAC Traditional name: disodium 4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]benzenolate
• Synonyms: 2,2'-Dithiobis[4-nitro-phenol Disodium Salt; Bis(2-hydroxy-5-nitrophenol)disulfide Disodium Salt

Database IDs

• PubChem SID: 162256450
• PubChem CID: 71314079

CALCULATED PROPERTIES

• Acid pKa: 6.093756
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.743447
• LogD (pH = 7.4): 1.8318853
• Log P: 3.8465827
• Molar Refractivity: 102.172 cm^3
• Polarizability: 30.598948 Å^3
• Polar Surface Area: 137.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water
• Apperance: Beige Color Solid

DETAILS

Toronto Research Chemicals - B446750

Used in the synthesis of phenacetin metabolites.

REFERENCES

• Focella, A. et al.: Can. J. Chem. 50, 2025 (1972)