4,5,6,7-tetrachloro-2-benzofuran-1,3-dione

C8Cl4O3 — CID 8326

IUPAC4,5,6,7-tetrachloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChIKeyAUHHYELHRWCWEZ-UHFFFAOYSA-N
MW285.90 g/mol
LogP3.61
Rot. Bonds

About 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione

4,5,6,7-tetrachloro-2-benzofuran-1,3-dione (PubChem CID 8326) has the molecular formula C8Cl4O3 and a molecular weight of 285.90 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-benzofuran-1,3-dione
PubChem CID8326
Molecular FormulaC8Cl4O3
Molecular Weight285.90 g/mol
Exact Mass283.86
IUPAC Name4,5,6,7-tetrachloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChIKeyAUHHYELHRWCWEZ-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Fthalide
CID 33791
Tetrachlorophthalic acid
CID 12442
Dipropyl tetrachlorophthalate
CID 81346
3,6-Dichlorophthalic anhydride
CID 78218
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
4,5-Dichlorophthalic anhydride
CID 70334
Dibutyl tetrachlorophthalate
CID 76389
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1,2-bis(2-ethylhexyl) ester
CID 118190
1(3H)-Isobenzofuranone, 4,6,7-trichloro-
CID 3039900
Benzoic acid, 2,3,4,5-tetrachloro-6-cyano-, methyl ester
CID 79319
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1-butyl ester
CID 90430
Diethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251202

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione (CID 8326) is 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione?
The InChIKey is AUHHYELHRWCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11.
What are the key properties of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione?
4,5,6,7-tetrachloro-2-benzofuran-1,3-dione has a molecular weight of 285.90 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione is sourced from PubChem (CID 8326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).