sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate

C20H33NaO9S — CID 23695729

IUPACsodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C20H34O9S.Na/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/p-1
InChIKeyXQADZKVVIRETNG-UHFFFAOYSA-M
MW472.53 g/mol
LogP-0.83
Rot. Bonds16

About sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23695729) has the molecular formula C20H33NaO9S and a molecular weight of 472.53 g/mol. Its IUPAC name is sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23695729
Molecular FormulaC20H33NaO9S
Molecular Weight472.53 g/mol
Exact Mass472.17
IUPAC Namesodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C20H34O9S.Na/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/p-1
InChIKeyXQADZKVVIRETNG-UHFFFAOYSA-M
XLogP-0.83
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-sulfonate?
The IUPAC name of sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 23695729) is sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate is CCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)[O-])C(C)=O.[Na+].
What is the InChIKey of sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is XQADZKVVIRETNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O9S.Na/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/p-1.
What are the key properties of sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 472.53 g/mol, XLogP of -0.83, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23695729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).