sodium 2,3,4,6-tetrachlorophenolate

C6HCl4NaO — CID 23616151

IUPACsodium 2,3,4,6-tetrachlorophenolate
SMILES[Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O.Na/c7-2-1-3(8)6(11)5(10)4(2)9;/h1,11H;/q;+1/p-1
InChIKeyYLFFQZKUOUYUFG-UHFFFAOYSA-M
MW253.88 g/mol
LogP0.38
Rot. Bonds

About sodium 2,3,4,6-tetrachlorophenolate

sodium 2,3,4,6-tetrachlorophenolate (PubChem CID 23616151) has the molecular formula C6HCl4NaO and a molecular weight of 253.88 g/mol. Its IUPAC name is sodium 2,3,4,6-tetrachlorophenolate.

Molecular Properties

Compound Namesodium 2,3,4,6-tetrachlorophenolate
PubChem CID23616151
Molecular FormulaC6HCl4NaO
Molecular Weight253.88 g/mol
Exact Mass251.87
IUPAC Namesodium 2,3,4,6-tetrachlorophenolate
SMILES[Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O.Na/c7-2-1-3(8)6(11)5(10)4(2)9;/h1,11H;/q;+1/p-1
InChIKeyYLFFQZKUOUYUFG-UHFFFAOYSA-M
XLogP0.38
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.88
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 sodium 2,3,4,6-tetrachlorophenolate?
The IUPAC name of sodium 2,3,4,6-tetrachlorophenolate (CID 23616151) is sodium 2,3,4,6-tetrachlorophenolate.
What is the SMILES notation for sodium 2,3,4,6-tetrachlorophenolate?
The canonical SMILES for sodium 2,3,4,6-tetrachlorophenolate is [Na+].[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of sodium 2,3,4,6-tetrachlorophenolate?
The InChIKey is YLFFQZKUOUYUFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2Cl4O.Na/c7-2-1-3(8)6(11)5(10)4(2)9;/h1,11H;/q;+1/p-1.
What are the key properties of sodium 2,3,4,6-tetrachlorophenolate?
sodium 2,3,4,6-tetrachlorophenolate has a molecular weight of 253.88 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,6-tetrachlorophenolate is sourced from PubChem (CID 23616151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).