2,2,3,3,5,6-hexachloro-1,4-dioxine

C4Cl6O2 — CID 14912579

IUPAC2,2,3,3,5,6-hexachloro-1,4-dioxine
SMILESClC1=C(Cl)OC(Cl)(Cl)C(Cl)(Cl)O1
InChIInChI=1S/C4Cl6O2/c5-1-2(6)12-4(9,10)3(7,8)11-1
InChIKeyYYGSURDBYJKFJJ-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.90
Rot. Bonds

About 2,2,3,3,5,6-hexachloro-1,4-dioxine

2,2,3,3,5,6-hexachloro-1,4-dioxine (PubChem CID 14912579) has the molecular formula C4Cl6O2 and a molecular weight of 292.76 g/mol. Its IUPAC name is 2,2,3,3,5,6-hexachloro-1,4-dioxine.

Molecular Properties

Compound Name2,2,3,3,5,6-hexachloro-1,4-dioxine
PubChem CID14912579
Molecular FormulaC4Cl6O2
Molecular Weight292.76 g/mol
Exact Mass289.80
IUPAC Name2,2,3,3,5,6-hexachloro-1,4-dioxine
SMILESClC1=C(Cl)OC(Cl)(Cl)C(Cl)(Cl)O1
InChIInChI=1S/C4Cl6O2/c5-1-2(6)12-4(9,10)3(7,8)11-1
InChIKeyYYGSURDBYJKFJJ-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,6-hexachloro-1,4-dioxine?
The IUPAC name of 2,2,3,3,5,6-hexachloro-1,4-dioxine (CID 14912579) is 2,2,3,3,5,6-hexachloro-1,4-dioxine.
What is the SMILES notation for 2,2,3,3,5,6-hexachloro-1,4-dioxine?
The canonical SMILES for 2,2,3,3,5,6-hexachloro-1,4-dioxine is ClC1=C(Cl)OC(Cl)(Cl)C(Cl)(Cl)O1.
What is the InChIKey of 2,2,3,3,5,6-hexachloro-1,4-dioxine?
The InChIKey is YYGSURDBYJKFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl6O2/c5-1-2(6)12-4(9,10)3(7,8)11-1.
What are the key properties of 2,2,3,3,5,6-hexachloro-1,4-dioxine?
2,2,3,3,5,6-hexachloro-1,4-dioxine has a molecular weight of 292.76 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,6-hexachloro-1,4-dioxine is sourced from PubChem (CID 14912579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).