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

C20H34O9S — CID 11145147

IUPAC1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O
InChIInChI=1S/C20H34O9S/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)
InChIKeyWYAGLCDKRDHVAI-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.51
Rot. Bonds16

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

1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 11145147) has the molecular formula C20H34O9S and a molecular weight of 450.55 g/mol. Its IUPAC name is 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID11145147
Molecular FormulaC20H34O9S
Molecular Weight450.55 g/mol
Exact Mass450.19
IUPAC Name1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O
InChIInChI=1S/C20H34O9S/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)
InChIKeyWYAGLCDKRDHVAI-UHFFFAOYSA-N
XLogP2.51
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.51
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 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid (CID 11145147) is 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid is CCCCC(COC(=O)CC(C(=O)OCC(CCCC)C(C)=O)S(=O)(=O)O)C(C)=O.
What is the InChIKey of 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is WYAGLCDKRDHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9S/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).
What are the key properties of 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 450.55 g/mol, XLogP of 2.51, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 11145147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).