sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate

C8H3Cl4NaO3 — CID 23663720

IUPACsodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1CO.[Na+]
InChIInChI=1S/C8H4Cl4O3.Na/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11;/h13H,1H2,(H,14,15);/q;+1/p-1
InChIKeyHAJFXFWQHSWQKP-UHFFFAOYSA-M
MW311.91 g/mol
LogP-0.84
Rot. Bonds2

About sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate

sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate (PubChem CID 23663720) has the molecular formula C8H3Cl4NaO3 and a molecular weight of 311.91 g/mol. Its IUPAC name is sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namesodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate
PubChem CID23663720
Molecular FormulaC8H3Cl4NaO3
Molecular Weight311.91 g/mol
Exact Mass309.87
IUPAC Namesodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1CO.[Na+]
InChIInChI=1S/C8H4Cl4O3.Na/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11;/h13H,1H2,(H,14,15);/q;+1/p-1
InChIKeyHAJFXFWQHSWQKP-UHFFFAOYSA-M
XLogP-0.84
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.91
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate 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-tetrachloro-6-(hydroxymethyl)benzoate?
The IUPAC name of sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate (CID 23663720) is sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate.
What is the SMILES notation for sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate?
The canonical SMILES for sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1CO.[Na+].
What is the InChIKey of sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate?
The InChIKey is HAJFXFWQHSWQKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4Cl4O3.Na/c9-4-2(1-13)3(8(14)15)5(10)7(12)6(4)11;/h13H,1H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate?
sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate has a molecular weight of 311.91 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5-tetrachloro-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 23663720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).