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308338-96-7 molecular structure
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disodium (2E)-3-[4-(sulfonatooxy)phenyl]prop-2-enoate

ChemBase ID: 164997
Molecular Formular: C9H6Na2O6S
Molecular Mass: 288.18488
Monoisotopic Mass: 287.96804747
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C/C(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C9H8O6S.2Na/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14;;/h1-6H,(H,10,11)(H,12,13,14);;/q;2*+1/p-2/b6-3+;;
InChIKey:
ZBEAEMLBRSACIO-RRHCXGJISA-L

Cite this record

CBID:164997 http://www.chembase.cn/molecule-164997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2E)-3-[4-(sulfonatooxy)phenyl]prop-2-enoate
IUPAC Traditional name
disodium (2E)-3-[4-(sulfonatooxy)phenyl]prop-2-enoate
Synonyms
3-[4-(Sulfooxy)phenyl]-2-propenoic Acid Disodium Salt
p-Coumaric Acid Sulfate Disodium Salt
p-Coumaric Acid 4-O-Sulfate Disodium Salt
CAS Number
308338-96-7
PubChem SID
162259130
PubChem CID
71314998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C755375 external link Add to cart
PubChem 71314998 external link
Data Source Data ID Price
TRC
C755375 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2078419  H Acceptors
H Donor LogD (pH = 5.5) -3.196707 
LogD (pH = 7.4) -4.444095  Log P 1.3572075 
Molar Refractivity 64.748 cm3 Polarizability 21.438616 Å3
Polar Surface Area 106.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>279°C (Dec.) expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C755375 external link
p-Coumaric Acid 4-O-Sulfate is the sulfate conjugate of p-Coumaric Acid. p-Coumaric Acid 4-O-Sulfate is one of the metabolites in human biological fluids after coffee consumption. p-Coumaric Acid 4-O-Sulfate is also a metabolite of 4-Nonylphenol (N650430)

REFERENCES

REFERENCES

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  • • Fumeaux, R. et al.: Org. Biomol. Chem., 8, 5199 (2010)
  • • Zalko, D. et al.: Drug Metab. Disp., 31, 168 (2010)
  • • Thibaut, R. et al.: Xenobiotica, 28, 745 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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