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1024789-05-6 molecular structure
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sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethane-1-sulfonate

ChemBase ID: 177813
Molecular Formular: C8H8NNaO5S
Molecular Mass: 253.20759
Monoisotopic Mass: 253.00208764
SMILES and InChIs

SMILES:
c1cccc(c1/C(=N\O)/CS(=O)(=O)[O-])O.[Na+]
Canonical SMILES:
O/N=C(\c1ccccc1O)/CS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C8H9NO5S.Na/c10-8-4-2-1-3-6(8)7(9-11)5-15(12,13)14;/h1-4,10-11H,5H2,(H,12,13,14);/q;+1/p-1/b9-7-;
InChIKey:
YFCPYKJLURCBJV-VILQZVERSA-M

Cite this record

CBID:177813 http://www.chembase.cn/molecule-177813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethane-1-sulfonate
IUPAC Traditional name
sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethanesulfonate
Synonyms
2-(Hydroxyamino)-2-(6-oxo-2,4-cyclohexadien-1-ylidene)ethanesulfonic Acid Sodium Salt
Sodium 2'-Hydroxyacetophenone Oxime-2-sulphinate
CAS Number
1024789-05-6
PubChem SID
164233723
PubChem CID
45040411

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S634500 external link Add to cart
PubChem 45040411 external link
Data Source Data ID Price
TRC
S634500 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.7291977  H Acceptors
H Donor LogD (pH = 5.5) -1.9435874 
LogD (pH = 7.4) -2.0559723  Log P -0.96289974 
Molar Refractivity 51.4855 cm3 Polarizability 20.689102 Å3
Polar Surface Area 110.02 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
Water expand Show data source
Apperance
Yellow Solid expand Show data source
Storage Warning
Store in Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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