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64586-62-5 molecular structure
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copper(2+) ion dibenzenesulfinate hydrate

ChemBase ID: 295404
Molecular Formular: C12H12CuO5S2
Molecular Mass: 363.89668
Monoisotopic Mass: 362.94221298
SMILES and InChIs

SMILES:
c1ccc(cc1)S(=O)[O-].c1ccc(cc1)S(=O)[O-].O.[Cu+2]
Canonical SMILES:
[O-]S(=O)c1ccccc1.[O-]S(=O)c1ccccc1.O.[Cu+2]
InChI:
InChI=1S/2C6H6O2S.Cu.H2O/c2*7-9(8)6-4-2-1-3-5-6;;/h2*1-5H,(H,7,8);;1H2/q;;+2;/p-2
InChIKey:
JETHGJSCGDJQQJ-UHFFFAOYSA-L

Cite this record

CBID:295404 http://www.chembase.cn/molecule-295404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
copper(2+) ion dibenzenesulfinate hydrate
IUPAC Traditional name
copper(2+) ion dibenzenesulfinate hydrate
Synonyms
Copper(II) benzenesulfinate hydrate
Benzenesulfinic acid copper(II) salt hydrate
水合苯亚磺酸铜(II)
CAS Number
64586-62-5
MDL Number
MFCD00061578
PubChem SID
180680935
PubChem CID
57352087

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 57352087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3594614  H Acceptors
H Donor LogD (pH = 5.5) -1.432648 
LogD (pH = 7.4) -1.4399347  Log P 0.9363703 
Molar Refractivity 36.0824 cm3 Polarizability 14.278917 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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