2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol

C14H5Cl5O4 — CID 88709263

IUPAC2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol
SMILESO=C1OC(=O)c2ccccc21.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4O3.C6HCl5O/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H;12H
InChIKeyQIMBVPPYROJLJJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.66
Rot. Bonds

About 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol

2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol (PubChem CID 88709263) has the molecular formula C14H5Cl5O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol
PubChem CID88709263
Molecular FormulaC14H5Cl5O4
Molecular Weight414.46 g/mol
Exact Mass411.86
IUPAC Name2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol
SMILESO=C1OC(=O)c2ccccc21.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4O3.C6HCl5O/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H;12H
InChIKeyQIMBVPPYROJLJJ-UHFFFAOYSA-N
XLogP5.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol?
The IUPAC name of 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol (CID 88709263) is 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol is O=C1OC(=O)c2ccccc21.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol?
The InChIKey is QIMBVPPYROJLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C6HCl5O/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H;12H.
What are the key properties of 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol?
2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol has a molecular weight of 414.46 g/mol, XLogP of 5.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 88709263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).