lithium 2,3,6-trichlorobenzoate

C7H2Cl3LiO2 — CID 23662438

IUPAClithium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Li+]
InChIInChI=1S/C7H3Cl3O2.Li/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyJLUHDLXQXJRHKA-UHFFFAOYSA-M
MW231.39 g/mol
LogP-0.99
Rot. Bonds1

About lithium 2,3,6-trichlorobenzoate

lithium 2,3,6-trichlorobenzoate (PubChem CID 23662438) has the molecular formula C7H2Cl3LiO2 and a molecular weight of 231.39 g/mol. Its IUPAC name is lithium 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Namelithium 2,3,6-trichlorobenzoate
PubChem CID23662438
Molecular FormulaC7H2Cl3LiO2
Molecular Weight231.39 g/mol
Exact Mass229.93
IUPAC Namelithium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Li+]
InChIInChI=1S/C7H3Cl3O2.Li/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyJLUHDLXQXJRHKA-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 ≤ 500231.39
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 lithium 2,3,6-trichlorobenzoate?
The IUPAC name of lithium 2,3,6-trichlorobenzoate (CID 23662438) is lithium 2,3,6-trichlorobenzoate.
What is the SMILES notation for lithium 2,3,6-trichlorobenzoate?
The canonical SMILES for lithium 2,3,6-trichlorobenzoate is O=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 2,3,6-trichlorobenzoate?
The InChIKey is JLUHDLXQXJRHKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl3O2.Li/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 lithium 2,3,6-trichlorobenzoate?
lithium 2,3,6-trichlorobenzoate has a molecular weight of 231.39 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 lithium 2,3,6-trichlorobenzoate is sourced from PubChem (CID 23662438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).