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

C20H40NaO11PS — CID 23689383

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na.H3O4P/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;;1-5(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyCUVPCSOBFBURTG-UHFFFAOYSA-M
MW542.56 g/mol
LogP-0.12
Rot. Bonds16

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

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid (PubChem CID 23689383) has the molecular formula C20H40NaO11PS and a molecular weight of 542.56 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
PubChem CID23689383
Molecular FormulaC20H40NaO11PS
Molecular Weight542.56 g/mol
Exact Mass542.19
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na.H3O4P/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;;1-5(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyCUVPCSOBFBURTG-UHFFFAOYSA-M
XLogP-0.12
TPSA187.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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;chromium(3+);phosphate
CID 173015726
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;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide
CID 88815808
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
CID 88715920

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid (CID 23689383) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=P(O)(O)O.[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid?
The InChIKey is CUVPCSOBFBURTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na.H3O4P/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;;1-5(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid has a molecular weight of 542.56 g/mol, XLogP of -0.12, 16 rotatable bonds, 3 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;phosphoric acid is sourced from PubChem (CID 23689383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).