disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride

C40H76Na2O14S2 — CID 174394139

IUPACdisodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)OOS(=O)(=O)C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C40H74O14S2.2Na.2H/c1-5-9-13-17-21-25-29-49-37(41)33-35(39(43)51-31-27-23-19-15-11-7-3)55(45,46)53-54-56(47,48)36(40(44)52-32-28-24-20-16-12-8-4)34-38(42)50-30-26-22-18-14-10-6-2;;;;/h35-36H,5-34H2,1-4H3;;;;/q;2*+1;2*-1
InChIKeyIDDBSXLAUDAQIB-UHFFFAOYSA-N
MW891.15 g/mol
LogP2.96
Rot. Bonds39

About disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride

disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride (PubChem CID 174394139) has the molecular formula C40H76Na2O14S2 and a molecular weight of 891.15 g/mol. Its IUPAC name is disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride.

Molecular Properties

Compound Namedisodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
PubChem CID174394139
Molecular FormulaC40H76Na2O14S2
Molecular Weight891.15 g/mol
Exact Mass890.45
IUPAC Namedisodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)OOS(=O)(=O)C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C40H74O14S2.2Na.2H/c1-5-9-13-17-21-25-29-49-37(41)33-35(39(43)51-31-27-23-19-15-11-7-3)55(45,46)53-54-56(47,48)36(40(44)52-32-28-24-20-16-12-8-4)34-38(42)50-30-26-22-18-14-10-6-2;;;;/h35-36H,5-34H2,1-4H3;;;;/q;2*+1;2*-1
InChIKeyIDDBSXLAUDAQIB-UHFFFAOYSA-N
XLogP2.96
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride with MolForge

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Related Compounds

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233

Frequently Asked Questions

What is the IUPAC name of disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride?
The IUPAC name of disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride (CID 174394139) is disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride.
What is the SMILES notation for disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride?
The canonical SMILES for disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)OOS(=O)(=O)C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride?
The InChIKey is IDDBSXLAUDAQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O14S2.2Na.2H/c1-5-9-13-17-21-25-29-49-37(41)33-35(39(43)51-31-27-23-19-15-11-7-3)55(45,46)53-54-56(47,48)36(40(44)52-32-28-24-20-16-12-8-4)34-38(42)50-30-26-22-18-14-10-6-2;;;;/h35-36H,5-34H2,1-4H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride?
disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride has a molecular weight of 891.15 g/mol, XLogP of 2.96, 39 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride is sourced from PubChem (CID 174394139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).