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

C6Cl5NaS — CID 23668371

IUPACsodium 2,3,4,5,6-pentachlorobenzenethiolate
SMILES[Na+].[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5S.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKeyAAVQRRMGGBTNAA-UHFFFAOYSA-M
MW304.39 g/mol
LogP1.86
Rot. Bonds

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

sodium 2,3,4,5,6-pentachlorobenzenethiolate (PubChem CID 23668371) has the molecular formula C6Cl5NaS and a molecular weight of 304.39 g/mol. Its IUPAC name is sodium 2,3,4,5,6-pentachlorobenzenethiolate.

Molecular Properties

Compound Namesodium 2,3,4,5,6-pentachlorobenzenethiolate
PubChem CID23668371
Molecular FormulaC6Cl5NaS
Molecular Weight304.39 g/mol
Exact Mass301.81
IUPAC Namesodium 2,3,4,5,6-pentachlorobenzenethiolate
SMILES[Na+].[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5S.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKeyAAVQRRMGGBTNAA-UHFFFAOYSA-M
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.86
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 2,3,4,5,6-pentachlorobenzenethiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5,6-pentachlorobenzenethiolate?
The IUPAC name of sodium 2,3,4,5,6-pentachlorobenzenethiolate (CID 23668371) is sodium 2,3,4,5,6-pentachlorobenzenethiolate.
What is the SMILES notation for sodium 2,3,4,5,6-pentachlorobenzenethiolate?
The canonical SMILES for sodium 2,3,4,5,6-pentachlorobenzenethiolate is [Na+].[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of sodium 2,3,4,5,6-pentachlorobenzenethiolate?
The InChIKey is AAVQRRMGGBTNAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HCl5S.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-pentachlorobenzenethiolate?
sodium 2,3,4,5,6-pentachlorobenzenethiolate has a molecular weight of 304.39 g/mol, XLogP of 1.86, 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-pentachlorobenzenethiolate is sourced from PubChem (CID 23668371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).