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577-11-7 molecular structure
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sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate

ChemBase ID: 303766
Molecular Formular: C20H37NaO7S
Molecular Mass: 444.55835
Monoisotopic Mass: 444.21576881
SMILES and InChIs

SMILES:
[Na+].O=C(OCCCCCCCC)C(CC(=O)OCCCCCCCC)S(=O)(=O)[O-]
Canonical SMILES:
CCCCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCCCCC.[Na+]
InChI:
InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKey:
RCIJACVHOIKRAP-UHFFFAOYSA-M

Cite this record

CBID:303766 http://www.chembase.cn/molecule-303766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate
IUPAC Traditional name
sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate
Synonyms
Docusate sodium
Bis(2-ethylhexyl)sulfosuccinate sodium salt
Dioctyl sulfosuccinate sodium salt
磺酸钠琥珀酸二辛酯
CAS Number
577-11-7
EC Number
209-406-4
MDL Number
MFCD00012455
Merck Index
143401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 44203 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.9446046  H Acceptors
H Donor LogD (pH = 5.5) 3.0209033 
LogD (pH = 7.4) 3.0208669  Log P 5.397265 
Molar Refractivity 106.4885 cm3 Polarizability 43.66812 Å3
Polar Surface Area 109.8 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water, acetone, alcohol expand Show data source
Apperance
Solid expand Show data source
Melting Point
153-157°C expand Show data source
Density
1.1 expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
WN0525000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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