sodium 2,4,5-trichlorobenzenesulfonate

C6H2Cl3NaO3S — CID 23673597

IUPACsodium 2,4,5-trichlorobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Cl)c(Cl)cc1Cl.[Na+]
InChIInChI=1S/C6H3Cl3O3S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12);/q;+1/p-1
InChIKeyOMVLAGBUFPUMGQ-UHFFFAOYSA-M
MW283.50 g/mol
LogP-0.45
Rot. Bonds1

About sodium 2,4,5-trichlorobenzenesulfonate

sodium 2,4,5-trichlorobenzenesulfonate (PubChem CID 23673597) has the molecular formula C6H2Cl3NaO3S and a molecular weight of 283.50 g/mol. Its IUPAC name is sodium 2,4,5-trichlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4,5-trichlorobenzenesulfonate
PubChem CID23673597
Molecular FormulaC6H2Cl3NaO3S
Molecular Weight283.50 g/mol
Exact Mass281.87
IUPAC Namesodium 2,4,5-trichlorobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Cl)c(Cl)cc1Cl.[Na+]
InChIInChI=1S/C6H3Cl3O3S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12);/q;+1/p-1
InChIKeyOMVLAGBUFPUMGQ-UHFFFAOYSA-M
XLogP-0.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2,4,5-trichlorobenzenesulfonate 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 2,4,5-trichlorobenzenesulfonate?
The IUPAC name of sodium 2,4,5-trichlorobenzenesulfonate (CID 23673597) is sodium 2,4,5-trichlorobenzenesulfonate.
What is the SMILES notation for sodium 2,4,5-trichlorobenzenesulfonate?
The canonical SMILES for sodium 2,4,5-trichlorobenzenesulfonate is O=S(=O)([O-])c1cc(Cl)c(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 2,4,5-trichlorobenzenesulfonate?
The InChIKey is OMVLAGBUFPUMGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Cl3O3S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,4,5-trichlorobenzenesulfonate?
sodium 2,4,5-trichlorobenzenesulfonate has a molecular weight of 283.50 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-trichlorobenzenesulfonate is sourced from PubChem (CID 23673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).