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20123-80-2 molecular structure
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calcium bis(2,5-dihydroxybenzene-1-sulfonate)

ChemBase ID: 54797
Molecular Formular: C12H10CaO10S2
Molecular Mass: 418.4098
Monoisotopic Mass: 417.9341295
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1O)O)[O-].S(=O)(=O)(c1cc(ccc1O)O)[O-].[Ca+2]
Canonical SMILES:
Oc1ccc(c(c1)S(=O)(=O)[O-])O.Oc1ccc(c(c1)S(=O)(=O)[O-])O.[Ca+2]
InChI:
InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2
InChIKey:
QGNBTYAQAPLTMX-UHFFFAOYSA-L

Cite this record

CBID:54797 http://www.chembase.cn/molecule-54797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis(2,5-dihydroxybenzene-1-sulfonate)
IUPAC Traditional name
calcium bis(2,5-dihydroxybenzenesulfonate)
Synonyms
Calcium bis(2,5-dihydroxybenzenesulfonate)
CAS Number
20123-80-2
MDL Number
MFCD00867249
PubChem SID
162059560
PubChem CID
29963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059730 external link Add to cart Please log in.
Data Source Data ID
PubChem 29963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.776089  H Acceptors
H Donor LogD (pH = 5.5) -1.1794156 
LogD (pH = 7.4) -1.1824791  Log P 1.1970218 
Molar Refractivity 39.5206 cm3 Polarizability 16.218145 Å3
Polar Surface Area 97.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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