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

C20H37NaO11S2Zn — CID 173448857

IUPACsodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Zn+2]
InChIInChI=1S/C20H38O7S.Na.H2O4S.Zn/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);;(H2,1,2,3,4);/q;+1;;+2/p-3
InChIKeyOSRCNQNKEYGADE-UHFFFAOYSA-K
MW606.02 g/mol
LogP-0.53
Rot. Bonds16

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

sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate (PubChem CID 173448857) has the molecular formula C20H37NaO11S2Zn and a molecular weight of 606.02 g/mol. Its IUPAC name is sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate.

Molecular Properties

Compound Namesodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
PubChem CID173448857
Molecular FormulaC20H37NaO11S2Zn
Molecular Weight606.02 g/mol
Exact Mass604.10
IUPAC Namesodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Zn+2]
InChIInChI=1S/C20H38O7S.Na.H2O4S.Zn/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);;(H2,1,2,3,4);/q;+1;;+2/p-3
InChIKeyOSRCNQNKEYGADE-UHFFFAOYSA-K
XLogP-0.53
TPSA190.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.02
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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 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-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;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate?
The IUPAC name of sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate (CID 173448857) is sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate.
What is the SMILES notation for sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate?
The canonical SMILES for sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Zn+2].
What is the InChIKey of sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate?
The InChIKey is OSRCNQNKEYGADE-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H38O7S.Na.H2O4S.Zn/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);;(H2,1,2,3,4);/q;+1;;+2/p-3.
What are the key properties of sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate?
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate has a molecular weight of 606.02 g/mol, XLogP of -0.53, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate is sourced from PubChem (CID 173448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).