[2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

• ChemBase ID: 171426
• Molecular Formular: C8H10O6S
• Molecular Mass: 234.2264
• Monoisotopic Mass: 234.01980904
• SMILES: c1c(c(cc(c1)CCO)O)OS(=O)(=O)O
• Canonical SMILES: OCCc1ccc(c(c1)O)OS(=O)(=O)O
• InChI: InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
• InChIKey: VNPXBLBTQUFCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
• IUPAC Traditional name: [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
• Synonyms: 4-(2-Hydroxyethyl)-1,2-benzenediol 1-(Hydrogen Sulfate); Hydroxy Tyrosol 4-Sulfate

Database IDs

• CAS Number: 425408-51-1
• PubChem SID: 164227336
• PubChem CID: 71749405

CALCULATED PROPERTIES

• Acid pKa: -2.1855462
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3142916
• LogD (pH = 7.4): -1.3149344
• Log P: -0.91025245
• Molar Refractivity: 51.5825 cm^3
• Polarizability: 20.655373 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H977015

Hydroxy Tyrosol 4-Sulphate is a metabolite of Hydroxy Tyrosol (H977000).

REFERENCES

• Owen, R., et al.: Eur. J. Cancer., 36, 1235 (2000)
• Bakalbassis, E., et al.: Lipids, 36, 181 (2000)
• Nenadis, N., et al.: J. Agric. Food Chem., 51, 1874 (2000)