sodium 2,4-dichloro-5-fluorobenzoate

C7H2Cl2FNaO2 — CID 154641666

IUPACsodium 2,4-dichloro-5-fluorobenzoate
SMILESO=C([O-])c1cc(F)c(Cl)cc1Cl.[Na+]
InChIInChI=1S/C7H3Cl2FO2.Na/c8-4-2-5(9)6(10)1-3(4)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyJPERYEYGVQAVBQ-UHFFFAOYSA-M
MW230.98 g/mol
LogP-1.50
Rot. Bonds1

About sodium 2,4-dichloro-5-fluorobenzoate

sodium 2,4-dichloro-5-fluorobenzoate (PubChem CID 154641666) has the molecular formula C7H2Cl2FNaO2 and a molecular weight of 230.98 g/mol. Its IUPAC name is sodium 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Namesodium 2,4-dichloro-5-fluorobenzoate
PubChem CID154641666
Molecular FormulaC7H2Cl2FNaO2
Molecular Weight230.98 g/mol
Exact Mass229.93
IUPAC Namesodium 2,4-dichloro-5-fluorobenzoate
SMILESO=C([O-])c1cc(F)c(Cl)cc1Cl.[Na+]
InChIInChI=1S/C7H3Cl2FO2.Na/c8-4-2-5(9)6(10)1-3(4)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyJPERYEYGVQAVBQ-UHFFFAOYSA-M
XLogP-1.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.98
LogP ≤ 5-1.50
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

sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
sodium 3-(2,4-dichloro-5-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951522
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
2-chloro-5-fluoro-4-morpholin-4-ylbenzoate
CID 3497323
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
sodium 2-chloro-3,5-difluorobenzoate
CID 170998565
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate
CID 175204065
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of sodium 2,4-dichloro-5-fluorobenzoate (CID 154641666) is sodium 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for sodium 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for sodium 2,4-dichloro-5-fluorobenzoate is O=C([O-])c1cc(F)c(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 2,4-dichloro-5-fluorobenzoate?
The InChIKey is JPERYEYGVQAVBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl2FO2.Na/c8-4-2-5(9)6(10)1-3(4)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,4-dichloro-5-fluorobenzoate?
sodium 2,4-dichloro-5-fluorobenzoate has a molecular weight of 230.98 g/mol, XLogP of -1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 154641666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).