[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid

• ChemBase ID: 129212
• Molecular Formular: C15H10O10S
• Molecular Mass: 382.2989
• Monoisotopic Mass: 381.99946752
• SMILES: c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OS(=O)(=O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
• InChIKey: DNAYVNOVGHZZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid
• IUPAC Traditional name: quercetin 3-sulfate
• Synonyms: Quercetin 3-sulfate; Quercetin 3-O-sulfate

Database IDs

• CAS Number: 6089-05-6
• PubChem SID: 162223509
• PubChem CID: 5280362
• Wikipedia Title: Quercetin_3-O-sulfate

CALCULATED PROPERTIES

• Acid pKa: -2.4942906
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.7446411
• LogD (pH = 7.4): -1.7259483
• Log P: 1.6809862
• Molar Refractivity: 86.854 cm^3
• Polarizability: 33.330517 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true