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1300-37-4 molecular structure
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barium(2+) ion bis(2-hydroxybenzene-1-sulfonate)

ChemBase ID: 107810
Molecular Formular: C12H10BaO8S2
Molecular Mass: 483.66
Monoisotopic Mass: 483.88695628
SMILES and InChIs

SMILES:
[Ba+2].Oc1ccccc1S(=O)(=O)[O-].Oc1ccccc1S(=O)(=O)[O-]
Canonical SMILES:
Oc1ccccc1S(=O)(=O)[O-].Oc1ccccc1S(=O)(=O)[O-].[Ba+2]
InChI:
InChI=1S/2C6H6O4S.Ba/c2*7-5-3-1-2-4-6(5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2
InChIKey:
SAMQGYDWPDZOHP-UHFFFAOYSA-L

Cite this record

CBID:107810 http://www.chembase.cn/molecule-107810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion bis(2-hydroxybenzene-1-sulfonate)
IUPAC Traditional name
barium(2+) bis(2-hydroxybenzenesulfonate)
Synonyms
BARIUM PHENOLSULFONATE
CAS Number
1300-37-4
PubChem SID
162093783
PubChem CID
6451217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 6451217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.587012  H Acceptors
H Donor LogD (pH = 5.5) -0.87581104 
LogD (pH = 7.4) -0.8758351  Log P 1.5005872 
Molar Refractivity 37.5397 cm3 Polarizability 15.532808 Å3
Polar Surface Area 77.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205093 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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