2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride

C15H2Cl8O6 — CID 19354147

IUPAC2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C9Cl4O4.C6H2Cl4O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-1-2(8)6(12)4(10)3(9)5(1)11/h;11-12H
InChIKeyLPJQJIKVAKASGR-UHFFFAOYSA-N
MW561.80 g/mol
LogP7.05
Rot. Bonds1

About 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride

2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 19354147) has the molecular formula C15H2Cl8O6 and a molecular weight of 561.80 g/mol. Its IUPAC name is 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Name2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID19354147
Molecular FormulaC15H2Cl8O6
Molecular Weight561.80 g/mol
Exact Mass557.74
IUPAC Name2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
InChIInChI=1S/C9Cl4O4.C6H2Cl4O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-1-2(8)6(12)4(10)3(9)5(1)11/h;11-12H
InChIKeyLPJQJIKVAKASGR-UHFFFAOYSA-N
XLogP7.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 19354147) is 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is O=C(Cl)c1c(Cl)c(Cl)c2c(c1Cl)C(=O)OC2=O.Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl.
What is the InChIKey of 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is LPJQJIKVAKASGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl4O4.C6H2Cl4O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-1-2(8)6(12)4(10)3(9)5(1)11/h;11-12H.
What are the key properties of 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 561.80 g/mol, XLogP of 7.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachlorobenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 19354147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).