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

C22H43NaO8S — CID 87686282

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCO.[Na+]
InChIInChI=1S/C20H38O7S.C2H6O.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;1-2-3;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3H,2H2,1H3;/q;;+1/p-1
InChIKeyYIAKPHWEUFOOLY-UHFFFAOYSA-M
MW490.64 g/mol
LogP0.81
Rot. Bonds16

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

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol (PubChem CID 87686282) has the molecular formula C22H43NaO8S and a molecular weight of 490.64 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
PubChem CID87686282
Molecular FormulaC22H43NaO8S
Molecular Weight490.64 g/mol
Exact Mass490.26
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCO.[Na+]
InChIInChI=1S/C20H38O7S.C2H6O.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;1-2-3;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3H,2H2,1H3;/q;;+1/p-1
InChIKeyYIAKPHWEUFOOLY-UHFFFAOYSA-M
XLogP0.81
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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;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-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87918776
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide
CID 88815808

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol (CID 87686282) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCO.[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol?
The InChIKey is YIAKPHWEUFOOLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C2H6O.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;1-2-3;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3H,2H2,1H3;/q;;+1/p-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol has a molecular weight of 490.64 g/mol, XLogP of 0.81, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol is sourced from PubChem (CID 87686282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).