sodium 2,3,4,5,6-pentachlorophenolate

C6Cl5NaO — CID 23663539

IUPACsodium 2,3,4,5,6-pentachlorophenolate
SMILES[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKeyHCJLVWUMMKIQIM-UHFFFAOYSA-M
MW288.32 g/mol
LogP1.03
Rot. Bonds

About sodium 2,3,4,5,6-pentachlorophenolate

sodium 2,3,4,5,6-pentachlorophenolate (PubChem CID 23663539) has the molecular formula C6Cl5NaO and a molecular weight of 288.32 g/mol. Its IUPAC name is sodium 2,3,4,5,6-pentachlorophenolate.

Molecular Properties

Compound Namesodium 2,3,4,5,6-pentachlorophenolate
PubChem CID23663539
Molecular FormulaC6Cl5NaO
Molecular Weight288.32 g/mol
Exact Mass285.83
IUPAC Namesodium 2,3,4,5,6-pentachlorophenolate
SMILES[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKeyHCJLVWUMMKIQIM-UHFFFAOYSA-M
XLogP1.03
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.03
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 2,3,4,5,6-pentachlorophenolate?
The IUPAC name of sodium 2,3,4,5,6-pentachlorophenolate (CID 23663539) is sodium 2,3,4,5,6-pentachlorophenolate.
What is the SMILES notation for sodium 2,3,4,5,6-pentachlorophenolate?
The canonical SMILES for sodium 2,3,4,5,6-pentachlorophenolate is [Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of sodium 2,3,4,5,6-pentachlorophenolate?
The InChIKey is HCJLVWUMMKIQIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1.
What are the key properties of sodium 2,3,4,5,6-pentachlorophenolate?
sodium 2,3,4,5,6-pentachlorophenolate has a molecular weight of 288.32 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5,6-pentachlorophenolate is sourced from PubChem (CID 23663539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).