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{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
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ChemBase ID:
177408
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Molecular Formular:
C14H12O9S2
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Molecular Mass:
388.36968
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Monoisotopic Mass:
387.99227396
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SMILES and InChIs
SMILES:
c1(cc(cc(c1)/C=C/c1ccc(cc1)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical SMILES:
Oc1ccc(cc1)/C=C/c1cc(cc(c1)OS(=O)(=O)O)OS(=O)(=O)O
InChI:
InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
InChIKey:
AUJFEUYHBMJMOQ-OWOJBTEDSA-N
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Cite this record
CBID:177408 http://www.chembase.cn/molecule-177408.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
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IUPAC Traditional name
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{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
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Synonyms
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5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol 1,3-Bis(hydrogen sulfate)
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trans Resveratrol-3,5-disulfate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-2.740966
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-2.301074
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LogD (pH = 7.4)
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-2.3044798
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Log P
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2.451764
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Molar Refractivity
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87.4391 cm3
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Polarizability
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34.927525 Å3
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Polar Surface Area
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147.43 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Banerjee, S., et al.: Cancer Res., 62, 4945 (2002)
- • Wang, L., et al.: J. Pharm. Sci., 93, 2448 (2002)
- • Provinciali, M., et al.: Int. J. Cancer, 115, 36 (2002)
- • Lancon, A., et al.: Drug Metab. Dispos., 35, 699 (2002)
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PATENTS
PATENTS
PubChem Patent
Google Patent