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515-72-0 molecular structure
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barium(2+) ion dibenzenesulfonate

ChemBase ID: 108368
Molecular Formular: C12H10BaO6S2
Molecular Mass: 451.6612
Monoisotopic Mass: 451.89712704
SMILES and InChIs

SMILES:
[Ba+2].[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1
Canonical SMILES:
[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.[Ba+2]
InChI:
InChI=1S/2C6H6O3S.Ba/c2*7-10(8,9)6-4-2-1-3-5-6;/h2*1-5H,(H,7,8,9);/q;;+2/p-2
InChIKey:
ZKGZWXFMFNRPKQ-UHFFFAOYSA-L

Cite this record

CBID:108368 http://www.chembase.cn/molecule-108368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion dibenzenesulfonate
IUPAC Traditional name
barium(2+) dibenzenesulfonate
Synonyms
BARIUM BENZENESULFONATE
CAS Number
515-72-0
PubChem SID
162094134
PubChem CID
68196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207120 external link Add to cart Please log in.
Data Source Data ID
PubChem 68196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3604202  H Acceptors
H Donor LogD (pH = 5.5) -1.2222449 
LogD (pH = 7.4) -1.2222463  Log P 1.1541525 
Molar Refractivity 35.5588 cm3 Polarizability 14.861816 Å3
Polar Surface Area 57.2 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 - 05207120 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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