disodium 4-oxo-3-[4-(sulfonatooxy)phenyl]-4H-chromen-7-olate

• ChemBase ID: 165358
• Molecular Formular: C15H8Na2O7S
• Molecular Mass: 378.26436
• Monoisotopic Mass: 377.97861216
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]c1ccc2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C15H10O7S.2Na/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20;;/h1-8,16H,(H,18,19,20);;/q;2*+1/p-2
• InChIKey: RWHGHAQLCMWDCZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-oxo-3-[4-(sulfonatooxy)phenyl]-4H-chromen-7-olate
• IUPAC Traditional name: disodium 4-oxo-3-[4-(sulfonatooxy)phenyl]chromen-7-olate
• Synonyms: Sulfuric Acid Mono-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)-phenyl]ester Disodium Salt; 7-Hydroxy-3-[4-(sulfooxy)phenyl]-4H-1-benzopyran-4-one Disodium Salt; Daidzein-4'-O-sulfate Disodium Salt; Daidzein 4'-Sulfate Disodium Salt

Database IDs

• PubChem SID: 162259491
• PubChem CID: 71315164

CALCULATED PROPERTIES

• Acid pKa: -2.4228835
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.16437753
• LogD (pH = 7.4): -1.0676922
• Log P: 2.2551243
• Molar Refractivity: 89.1224 cm^3
• Polarizability: 30.90894 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: >280°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D103520

A metabolite of Daidzin, Daidzein and Puerarin.

REFERENCES

• Griffiths, L., et al.: Biochem. J., 130, 141 (1972)
• Zhu, X., et al.: Acta Pharm. Sin., 14, 349 (1972)
• Powell, G., et al.: Drug Metab. Drug Interact., 6, 203 (1972)
• Bamforth, K., et al.: Eur. J. Pharmacol., 228, 15 (1972)
• Walle, T., et al.: Biochem. Ph