sodium 2,3,6-trichlorobenzoate

C7H2Cl3NaO2 — CID 23669616

IUPACsodium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyDPMABEYFRYKAHD-UHFFFAOYSA-M
MW247.44 g/mol
LogP-0.99
Rot. Bonds1

About sodium 2,3,6-trichlorobenzoate

sodium 2,3,6-trichlorobenzoate (PubChem CID 23669616) has the molecular formula C7H2Cl3NaO2 and a molecular weight of 247.44 g/mol. Its IUPAC name is sodium 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Namesodium 2,3,6-trichlorobenzoate
PubChem CID23669616
Molecular FormulaC7H2Cl3NaO2
Molecular Weight247.44 g/mol
Exact Mass245.90
IUPAC Namesodium 2,3,6-trichlorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyDPMABEYFRYKAHD-UHFFFAOYSA-M
XLogP-0.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,6-trichlorobenzoate?
The IUPAC name of sodium 2,3,6-trichlorobenzoate (CID 23669616) is sodium 2,3,6-trichlorobenzoate.
What is the SMILES notation for sodium 2,3,6-trichlorobenzoate?
The canonical SMILES for sodium 2,3,6-trichlorobenzoate is O=C([O-])c1c(Cl)ccc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2,3,6-trichlorobenzoate?
The InChIKey is DPMABEYFRYKAHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl3O2.Na/c8-3-1-2-4(9)6(10)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,3,6-trichlorobenzoate?
sodium 2,3,6-trichlorobenzoate has a molecular weight of 247.44 g/mol, XLogP of -0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,6-trichlorobenzoate is sourced from PubChem (CID 23669616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).