disodium 3-[3-methoxy-4-(sulfonatooxy)phenyl]propanoate

• ChemBase ID: 167568
• Molecular Formular: C10H10Na2O7S
• Molecular Mass: 320.22674
• Monoisotopic Mass: 319.99426222
• SMILES: c1c(c(cc(c1)CCC(=O)[O-])OC)OS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: COc1cc(CCC(=O)[O-])ccc1OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H12O7S.2Na/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15;;/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15);;/q;2*+1/p-2
• InChIKey: ZYKQILITKAAKDK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[3-methoxy-4-(sulfonatooxy)phenyl]propanoate
• IUPAC Traditional name: disodium 3-[3-methoxy-4-(sulfonatooxy)phenyl]propanoate
• Synonyms: 3-Methoxy-4-(sulfooxy)benzenepropanoic Acid Sodium Salt; Dihydro Ferulic Acid 4-O-Sulfate Sodium Salt

Database IDs

• CAS Number: 86321-33-7
• PubChem SID: 162261701
• PubChem CID: 71316154

CALCULATED PROPERTIES

• Acid pKa: -2.1818454
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3612127
• LogD (pH = 7.4): -4.664538
• Log P: 1.1190128
• Molar Refractivity: 70.1179 cm^3
• Polarizability: 24.188131 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >185°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D448915

A metabolite profiling of hydroxycinnamate derivative in plasma and urine after the ingestion of coffee by humans: identification of biomarkers of coffee consumption.

REFERENCES

• Buchanan, C., et al.: J. Sci. Food Agric., 71, 459 (1996)
• Andreasen, M., et al.: J. Agric. Food Chem., 49, 5679 (1996)
• Poquet, L., et al.: Drug Metab. Dispos., 36, 190 (1996)