Docusate sodium

CAT: 0127-BUP17054-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17054-01Size:50 mg

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CAS Number

577-11-7

Synonyms

Dioctyl sulfosuccinate sodium salt, Bis (2-ethylhexyl) sulfosuccinate sodium salt, Constonate, Aerosol OT

Purity

=98%

Smiles

[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

Chemical Information

Docusate Sodium

Sodium docusate is an organic sodium salt.

CAS Number	577-11-7
PubChem CID	23673837
IUPAC Name	sodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
Molecular Formula	C20H37NaO7S
Molecular Weight	444.6
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	18
Heavy Atom Count	29
Formal Charge	0
Complexity	546

SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1

InChIKey

APSBXTVYXVQYAB-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 577-11-7

CID: 23673837

Formula: C20H37NaO7S

MW: 444.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	444.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	18
Exact Mass	444.21576897
Monoisotopic Mass	444.21576897
Topological Polar Surface Area	118 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
IN3250	Sodium
OR1042867-01	Dikegulac sodium
OR1078904-01	Sodium Octanohydroxamate
OR1078862-01	Ozagrel Sodium
OR1078125	Bispyribac Sodium
PC109267-01	Pantoprazole sodium
PC109203-01	Sodium Perflurononyloxybenzenesulfonate
PC109083-01	Sodium Fluoromethanesulfinate
OR4292-01	Sodium cyanoborohydride
OR28836-01	Sodium borohydride