sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane

C26H51NaO9S — CID 88715920

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCOC(C)OCC.[Na+]
InChIInChI=1S/C20H38O7S.C6H14O2.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;1-4-7-6(3)8-5-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);6H,4-5H2,1-3H3;/q;;+1/p-1
InChIKeyMALVOTLYQJBWEO-UHFFFAOYSA-M
MW562.74 g/mol
LogP2.22
Rot. Bonds20

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane (PubChem CID 88715920) has the molecular formula C26H51NaO9S and a molecular weight of 562.74 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
PubChem CID88715920
Molecular FormulaC26H51NaO9S
Molecular Weight562.74 g/mol
Exact Mass562.32
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCOC(C)OCC.[Na+]
InChIInChI=1S/C20H38O7S.C6H14O2.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;1-4-7-6(3)8-5-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);6H,4-5H2,1-3H3;/q;;+1/p-1
InChIKeyMALVOTLYQJBWEO-UHFFFAOYSA-M
XLogP2.22
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
CID 173015726
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
CID 23689383
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane
CID 89439303

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane (CID 88715920) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCOC(C)OCC.[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane?
The InChIKey is MALVOTLYQJBWEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C6H14O2.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;1-4-7-6(3)8-5-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);6H,4-5H2,1-3H3;/q;;+1/p-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane has a molecular weight of 562.74 g/mol, XLogP of 2.22, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane is sourced from PubChem (CID 88715920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).