potassium 2,3,6-trichlorobenzoate

C7H2Cl3KO2 — CID 23686428

IUPACpotassium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[K+]
InChIInChI=1S/C7H3Cl3O2.K/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyKJMADHVXBWVFBX-UHFFFAOYSA-M
MW263.55 g/mol
LogP-0.99
Rot. Bonds1

About potassium 2,3,6-trichlorobenzoate

potassium 2,3,6-trichlorobenzoate (PubChem CID 23686428) has the molecular formula C7H2Cl3KO2 and a molecular weight of 263.55 g/mol. Its IUPAC name is potassium 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Namepotassium 2,3,6-trichlorobenzoate
PubChem CID23686428
Molecular FormulaC7H2Cl3KO2
Molecular Weight263.55 g/mol
Exact Mass261.88
IUPAC Namepotassium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[K+]
InChIInChI=1S/C7H3Cl3O2.K/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyKJMADHVXBWVFBX-UHFFFAOYSA-M
XLogP-0.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.55
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6-Trichlorobenzoic acid
CID 5759
Chlorfenac
CID 6805
2,6-Dichlorobenzoic acid
CID 5758
2,5-Dichlorobenzoic acid
CID 5784
2,3-Dichlorobenzoic acid
CID 5765
Pentachlorobenzoic acid
CID 13896
2,4,5-Trichlorobenzoic acid
CID 5786
3,4,5-Trichlorobenzoic acid
CID 5812
2,3,5-Trichlorobenzoic acid
CID 66121
2,3,5,6-Tetrachlorobenzoic acid
CID 5762
2,3,4,5-Tetrachlorobenzoic Acid
CID 5782
2,3,6-TBA-dimethylammonium
CID 18905

Frequently Asked Questions

What is the IUPAC name of potassium 2,3,6-trichlorobenzoate?
The IUPAC name of potassium 2,3,6-trichlorobenzoate (CID 23686428) is potassium 2,3,6-trichlorobenzoate.
What is the SMILES notation for potassium 2,3,6-trichlorobenzoate?
The canonical SMILES for potassium 2,3,6-trichlorobenzoate is O=C([O-])c1c(Cl)ccc(Cl)c1Cl.[K+].
What is the InChIKey of potassium 2,3,6-trichlorobenzoate?
The InChIKey is KJMADHVXBWVFBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl3O2.K/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 2,3,6-trichlorobenzoate?
potassium 2,3,6-trichlorobenzoate has a molecular weight of 263.55 g/mol, XLogP of -0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3,6-trichlorobenzoate is sourced from PubChem (CID 23686428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).