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

C15H6Cl4O6 — CID 19354150

IUPACbenzene-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.Oc1ccc(O)cc1
InChIInChI=1S/C9Cl4O4.C6H6O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-5-1-2-6(8)4-3-5/h;1-4,7-8H
InChIKeyIKBQHDPFIOAGDC-UHFFFAOYSA-N
MW424.02 g/mol
LogP4.43
Rot. Bonds1

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

benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 19354150) has the molecular formula C15H6Cl4O6 and a molecular weight of 424.02 g/mol. Its IUPAC name is benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Namebenzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID19354150
Molecular FormulaC15H6Cl4O6
Molecular Weight424.02 g/mol
Exact Mass421.89
IUPAC Namebenzene-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.Oc1ccc(O)cc1
InChIInChI=1S/C9Cl4O4.C6H6O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-5-1-2-6(8)4-3-5/h;1-4,7-8H
InChIKeyIKBQHDPFIOAGDC-UHFFFAOYSA-N
XLogP4.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.02
LogP ≤ 54.43
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 benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 19354150) is benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for benzene-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.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is IKBQHDPFIOAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl4O4.C6H6O2/c10-4-1-2(9(16)17-8(1)15)5(11)6(12)3(4)7(13)14;7-5-1-2-6(8)4-3-5/h;1-4,7-8H.
What are the key properties of benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride?
benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 424.02 g/mol, XLogP of 4.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 19354150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).