sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane

C20H41NaO7SSi — CID 173418135

IUPACsodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+].[SiH4]
InChIInChI=1S/C20H38O7S.Na.H4Si/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h18H,3-17H2,1-2H3,(H,23,24,25);;1H4/q;+1;/p-1
InChIKeyWVWUPCFLIWXTPP-UHFFFAOYSA-M
MW476.68 g/mol
LogP-0.35
Rot. Bonds18

About sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane (PubChem CID 173418135) has the molecular formula C20H41NaO7SSi and a molecular weight of 476.68 g/mol. Its IUPAC name is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane.

Molecular Properties

Compound Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
PubChem CID173418135
Molecular FormulaC20H41NaO7SSi
Molecular Weight476.68 g/mol
Exact Mass476.22
IUPAC Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+].[SiH4]
InChIInChI=1S/C20H38O7S.Na.H4Si/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h18H,3-17H2,1-2H3,(H,23,24,25);;1H4/q;+1;/p-1
InChIKeyWVWUPCFLIWXTPP-UHFFFAOYSA-M
XLogP-0.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
CID 88651036
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
CID 174394139

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane?
The IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane (CID 173418135) is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane.
What is the SMILES notation for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane?
The canonical SMILES for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+].[SiH4].
What is the InChIKey of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane?
The InChIKey is WVWUPCFLIWXTPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na.H4Si/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;;/h18H,3-17H2,1-2H3,(H,23,24,25);;1H4/q;+1;/p-1.
What are the key properties of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane?
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane has a molecular weight of 476.68 g/mol, XLogP of -0.35, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane is sourced from PubChem (CID 173418135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).