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6089-05-6 molecular structure
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[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 and InChIs

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

Cite this record

CBID:129212 http://www.chembase.cn/molecule-129212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6089-05-6
PubChem SID
162223509
PubChem CID
5280362
Wikipedia Title
Quercetin_3-O-sulfate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4942906  H Acceptors
H Donor LogD (pH = 5.5) -0.7446411 
LogD (pH = 7.4) -1.7259483  Log P 1.6809862 
Molar Refractivity 86.854 cm3 Polarizability 33.330517 Å3
Polar Surface Area 170.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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