sodium 2,4,5-trichlorophenolate

C6H2Cl3NaO — CID 23662264

IUPACsodium 2,4,5-trichlorophenolate
SMILES[Na+].[O-]c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H;/q;+1/p-1
InChIKeyKWFOMJTYKROHLX-UHFFFAOYSA-M
MW219.43 g/mol
LogP-0.28
Rot. Bonds

About sodium 2,4,5-trichlorophenolate

sodium 2,4,5-trichlorophenolate (PubChem CID 23662264) has the molecular formula C6H2Cl3NaO and a molecular weight of 219.43 g/mol. Its IUPAC name is sodium 2,4,5-trichlorophenolate.

Molecular Properties

Compound Namesodium 2,4,5-trichlorophenolate
PubChem CID23662264
Molecular FormulaC6H2Cl3NaO
Molecular Weight219.43 g/mol
Exact Mass217.91
IUPAC Namesodium 2,4,5-trichlorophenolate
SMILES[Na+].[O-]c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H;/q;+1/p-1
InChIKeyKWFOMJTYKROHLX-UHFFFAOYSA-M
XLogP-0.28
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5-trichlorophenolate?
The IUPAC name of sodium 2,4,5-trichlorophenolate (CID 23662264) is sodium 2,4,5-trichlorophenolate.
What is the SMILES notation for sodium 2,4,5-trichlorophenolate?
The canonical SMILES for sodium 2,4,5-trichlorophenolate is [Na+].[O-]c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of sodium 2,4,5-trichlorophenolate?
The InChIKey is KWFOMJTYKROHLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H;/q;+1/p-1.
What are the key properties of sodium 2,4,5-trichlorophenolate?
sodium 2,4,5-trichlorophenolate has a molecular weight of 219.43 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-trichlorophenolate is sourced from PubChem (CID 23662264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).