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

C20H35NaO9S — CID 173318279

IUPACsodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O.[H-].[Na+]
InChIInChI=1S/C20H34O9S.Na.H/c1-5-7-9-16(14(3)21)12-28-19(23)11-18(30(25,26)27)20(24)29-13-17(15(4)22)10-8-6-2;;/h16-18H,5-13H2,1-4H3,(H,25,26,27);;/q;+1;-1
InChIKeyPUNDFZGVGLQUJA-UHFFFAOYSA-N
MW474.55 g/mol
LogP-0.37
Rot. Bonds16

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

sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (PubChem CID 173318279) has the molecular formula C20H35NaO9S and a molecular weight of 474.55 g/mol. Its IUPAC name is sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
PubChem CID173318279
Molecular FormulaC20H35NaO9S
Molecular Weight474.55 g/mol
Exact Mass474.19
IUPAC Namesodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O.[H-].[Na+]
InChIInChI=1S/C20H34O9S.Na.H/c1-5-7-9-16(14(3)21)12-28-19(23)11-18(30(25,26)27)20(24)29-13-17(15(4)22)10-8-6-2;;/h16-18H,5-13H2,1-4H3,(H,25,26,27);;/q;+1;-1
InChIKeyPUNDFZGVGLQUJA-UHFFFAOYSA-N
XLogP-0.37
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The IUPAC name of sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (CID 173318279) is sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The canonical SMILES for sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is CCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O.[H-].[Na+].
What is the InChIKey of sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The InChIKey is PUNDFZGVGLQUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9S.Na.H/c1-5-7-9-16(14(3)21)12-28-19(23)11-18(30(25,26)27)20(24)29-13-17(15(4)22)10-8-6-2;;/h16-18H,5-13H2,1-4H3,(H,25,26,27);;/q;+1;-1.
What are the key properties of sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride has a molecular weight of 474.55 g/mol, XLogP of -0.37, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173318279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).