3,3,4,5-tetrachloro-2-benzofuran-1-one

C8H2Cl4O2 — CID 18004086

IUPAC3,3,4,5-tetrachloro-2-benzofuran-1-one
SMILESO=C1OC(Cl)(Cl)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H2Cl4O2/c9-4-2-1-3-5(6(4)10)8(11,12)14-7(3)13/h1-2H
InChIKeyYWLSSQCCZXIJMF-UHFFFAOYSA-N
MW271.91 g/mol
LogP3.75
Rot. Bonds

About 3,3,4,5-tetrachloro-2-benzofuran-1-one

3,3,4,5-tetrachloro-2-benzofuran-1-one (PubChem CID 18004086) has the molecular formula C8H2Cl4O2 and a molecular weight of 271.91 g/mol. Its IUPAC name is 3,3,4,5-tetrachloro-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3,4,5-tetrachloro-2-benzofuran-1-one
PubChem CID18004086
Molecular FormulaC8H2Cl4O2
Molecular Weight271.91 g/mol
Exact Mass269.88
IUPAC Name3,3,4,5-tetrachloro-2-benzofuran-1-one
SMILESO=C1OC(Cl)(Cl)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H2Cl4O2/c9-4-2-1-3-5(6(4)10)8(11,12)14-7(3)13/h1-2H
InChIKeyYWLSSQCCZXIJMF-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.91
LogP ≤ 53.75
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 3,3,4,5-tetrachloro-2-benzofuran-1-one?
The IUPAC name of 3,3,4,5-tetrachloro-2-benzofuran-1-one (CID 18004086) is 3,3,4,5-tetrachloro-2-benzofuran-1-one.
What is the SMILES notation for 3,3,4,5-tetrachloro-2-benzofuran-1-one?
The canonical SMILES for 3,3,4,5-tetrachloro-2-benzofuran-1-one is O=C1OC(Cl)(Cl)c2c1ccc(Cl)c2Cl.
What is the InChIKey of 3,3,4,5-tetrachloro-2-benzofuran-1-one?
The InChIKey is YWLSSQCCZXIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl4O2/c9-4-2-1-3-5(6(4)10)8(11,12)14-7(3)13/h1-2H.
What are the key properties of 3,3,4,5-tetrachloro-2-benzofuran-1-one?
3,3,4,5-tetrachloro-2-benzofuran-1-one has a molecular weight of 271.91 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetrachloro-2-benzofuran-1-one is sourced from PubChem (CID 18004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).