sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate

• ChemBase ID: 168149
• Molecular Formular: C15H13NaO6S
• Molecular Mass: 344.31489
• Monoisotopic Mass: 344.03305342
• SMILES: c12c(ccc(c1)O)CC(CO2)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc2c(c1)OCC(C2)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C15H14O6S.Na/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19;/h1-6,8,12,16H,7,9H2,(H,17,18,19);/q;+1/p-1
• InChIKey: VBXWXGINCBVVDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate
• IUPAC Traditional name: sodium 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl sulfate
• Synonyms: 3,4-Dihydro-3-[4-(sulfooxy)phenyl]-2H-1-benzopyran-7-ol Sodium Salt; (R,S)-Equol 4'-Sulfate Sodium Salt

Database IDs

• CAS Number: 1189685-28-6
• PubChem SID: 162262281
• PubChem CID: 46781485

CALCULATED PROPERTIES

• Acid pKa: -2.0483327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33994633
• LogD (pH = 7.4): 0.33819607
• Log P: 2.7163646
• Molar Refractivity: 77.8303 cm^3
• Polarizability: 31.098557 Å^3
• Polar Surface Area: 95.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer under inert atmosphere

DETAILS

Toronto Research Chemicals - E593015

(R,S)-Equol 4’-Sulfate is a sulfated metabolite of isoflavone Daidzein (D103500).

REFERENCES

• Heinonen, S., et al.: Anal. Biochem., 274, 211 (1999)
• Setchell, K., et al.: J. Nutr., 132, 3577 (1999)
• Thigpen, J., et al.: Comp. Med., 53, 607 (1999)
• Yee, S., et al.: Food Chem. Toxicol., 46, 2713 (1999)