sodium 2,3,5-trichlorobenzoate

C7H2Cl3NaO2 — CID 165364317

IUPACsodium 2,3,5-trichlorobenzoate
SMILESO=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyAWLYGYFDKIKOSH-UHFFFAOYSA-M
MW247.44 g/mol
LogP-0.99
Rot. Bonds1

About sodium 2,3,5-trichlorobenzoate

sodium 2,3,5-trichlorobenzoate (PubChem CID 165364317) has the molecular formula C7H2Cl3NaO2 and a molecular weight of 247.44 g/mol. Its IUPAC name is sodium 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Namesodium 2,3,5-trichlorobenzoate
PubChem CID165364317
Molecular FormulaC7H2Cl3NaO2
Molecular Weight247.44 g/mol
Exact Mass245.90
IUPAC Namesodium 2,3,5-trichlorobenzoate
SMILESO=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyAWLYGYFDKIKOSH-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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Related Compounds

3,5-Dichlorobenzoic acid
CID 5811
2,3,6-Trichlorobenzoic acid
CID 5759
2,6-Dichlorobenzoic acid
CID 5758
2,5-Dichlorobenzoic acid
CID 5784
3,4-Dichlorobenzoic acid
CID 5817
2,3-Dichlorobenzoic acid
CID 5765
Methyl 2,5-dichlorobenzoate
CID 17947
2,4,6-Trichlorobenzoic acid
CID 5764
2,4,5-Trichlorobenzoic acid
CID 5786
3,4,5-Trichlorobenzoic acid
CID 5812
2,3,5-Trichlorobenzoic acid
CID 66121
2,3,5,6-Tetrachlorobenzoic acid
CID 5762

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,5-trichlorobenzoate?
The IUPAC name of sodium 2,3,5-trichlorobenzoate (CID 165364317) is sodium 2,3,5-trichlorobenzoate.
What is the SMILES notation for sodium 2,3,5-trichlorobenzoate?
The canonical SMILES for sodium 2,3,5-trichlorobenzoate is O=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2,3,5-trichlorobenzoate?
The InChIKey is AWLYGYFDKIKOSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl3O2.Na/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,3,5-trichlorobenzoate?
sodium 2,3,5-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 2,3,5-trichlorobenzoate is sourced from PubChem (CID 165364317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).