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1115-17-9 molecular structure
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barium(2+) ion 18-sulfonatooctadecanoate

ChemBase ID: 109664
Molecular Formular: C18H34BaO5S
Molecular Mass: 499.85156
Monoisotopic Mass: 500.11794219
SMILES and InChIs

SMILES:
[Ba+2].[O-]C(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-]
Canonical SMILES:
[O-]C(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Ba+2]
InChI:
InChI=1S/C18H36O5S.Ba/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23;/h1-17H2,(H,19,20)(H,21,22,23);/q;+2/p-2
InChIKey:
JTABNXMDQNCZEZ-UHFFFAOYSA-L

Cite this record

CBID:109664 http://www.chembase.cn/molecule-109664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion 18-sulfonatooctadecanoate
IUPAC Traditional name
barium(2+) 18-sulfonatooctadecanoate
Synonyms
BARIUM SULFOSTEARATE
CAS Number
1115-17-9
PubChem SID
162095254
PubChem CID
25021283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212094 external link Add to cart Please log in.
Data Source Data ID
PubChem 25021283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.58554405  H Acceptors
H Donor LogD (pH = 5.5) 2.3873143 
LogD (pH = 7.4) 0.6280959  Log P 5.419434 
Molar Refractivity 106.3237 cm3 Polarizability 38.80947 Å3
Polar Surface Area 97.33 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

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 - 05212094 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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