2,3,4,5-tetrachloro-6-formylbenzoic acid

C8H2Cl4O3 — CID 15556045

IUPAC2,3,4,5-tetrachloro-6-formylbenzoic acid
SMILESO=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15)
InChIKeyFKAYYFGIOYTARF-UHFFFAOYSA-N
MW287.91 g/mol
LogP3.81
Rot. Bonds2

About 2,3,4,5-tetrachloro-6-formylbenzoic acid

2,3,4,5-tetrachloro-6-formylbenzoic acid (PubChem CID 15556045) has the molecular formula C8H2Cl4O3 and a molecular weight of 287.91 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-formylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-formylbenzoic acid
PubChem CID15556045
Molecular FormulaC8H2Cl4O3
Molecular Weight287.91 g/mol
Exact Mass285.88
IUPAC Name2,3,4,5-tetrachloro-6-formylbenzoic acid
SMILESO=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15)
InChIKeyFKAYYFGIOYTARF-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.91
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2,3,4,5-tetrachloro-6-formylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-formylbenzoic acid (CID 15556045) is 2,3,4,5-tetrachloro-6-formylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-formylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-formylbenzoic acid is O=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-formylbenzoic acid?
The InChIKey is FKAYYFGIOYTARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl4O3/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11/h1H,(H,14,15).
What are the key properties of 2,3,4,5-tetrachloro-6-formylbenzoic acid?
2,3,4,5-tetrachloro-6-formylbenzoic acid has a molecular weight of 287.91 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-formylbenzoic acid is sourced from PubChem (CID 15556045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).