calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

C20H41CaNaO7S — CID 173045641

IUPACcalcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C20H38O7S.Ca.Na.3H/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;+2;+1;3*-1
InChIKeyGDRAMUXOMLAXFW-UHFFFAOYSA-N
MW488.68 g/mol
LogP1.11
Rot. Bonds16

About calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (PubChem CID 173045641) has the molecular formula C20H41CaNaO7S and a molecular weight of 488.68 g/mol. Its IUPAC name is calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
PubChem CID173045641
Molecular FormulaC20H41CaNaO7S
Molecular Weight488.68 g/mol
Exact Mass488.21
IUPAC Namecalcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C20H38O7S.Ca.Na.3H/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;+2;+1;3*-1
InChIKeyGDRAMUXOMLAXFW-UHFFFAOYSA-N
XLogP1.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
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;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)
CID 173190954
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 173081075
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
sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173139828
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 158315272

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The IUPAC name of calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (CID 173045641) is calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.
What is the SMILES notation for calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The canonical SMILES for calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The InChIKey is GDRAMUXOMLAXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.Ca.Na.3H/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;+2;+1;3*-1.
What are the key properties of calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride has a molecular weight of 488.68 g/mol, XLogP of 1.11, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173045641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).