3,4,5,6-tetrachlorophthalic acid

C8H2Cl4O4 — CID 12442

IUPAC3,4,5,6-tetrachlorophthalic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKeyWZHHYIOUKQNLQM-UHFFFAOYSA-N
MW303.91 g/mol
LogP3.70
Rot. Bonds2

About 3,4,5,6-tetrachlorophthalic acid

3,4,5,6-tetrachlorophthalic acid (PubChem CID 12442) has the molecular formula C8H2Cl4O4 and a molecular weight of 303.91 g/mol. Its IUPAC name is 3,4,5,6-tetrachlorophthalic acid.

Molecular Properties

Compound Name3,4,5,6-tetrachlorophthalic acid
PubChem CID12442
Molecular FormulaC8H2Cl4O4
Molecular Weight303.91 g/mol
Exact Mass301.87
IUPAC Name3,4,5,6-tetrachlorophthalic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKeyWZHHYIOUKQNLQM-UHFFFAOYSA-N
XLogP3.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,4,5,6-tetrachlorophthalic acid?
The IUPAC name of 3,4,5,6-tetrachlorophthalic acid (CID 12442) is 3,4,5,6-tetrachlorophthalic acid.
What is the SMILES notation for 3,4,5,6-tetrachlorophthalic acid?
The canonical SMILES for 3,4,5,6-tetrachlorophthalic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 3,4,5,6-tetrachlorophthalic acid?
The InChIKey is WZHHYIOUKQNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16).
What are the key properties of 3,4,5,6-tetrachlorophthalic acid?
3,4,5,6-tetrachlorophthalic acid has a molecular weight of 303.91 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachlorophthalic acid is sourced from PubChem (CID 12442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).