sodium 2,6-dichloro-3-fluorobenzoate

C7H2Cl2FNaO2 — CID 171476400

IUPACsodium 2,6-dichloro-3-fluorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(F)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl2FO2.Na/c8-3-1-2-4(10)6(9)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyRKZXFLYTSIBXNK-UHFFFAOYSA-M
MW230.98 g/mol
LogP-1.50
Rot. Bonds1

About sodium 2,6-dichloro-3-fluorobenzoate

sodium 2,6-dichloro-3-fluorobenzoate (PubChem CID 171476400) has the molecular formula C7H2Cl2FNaO2 and a molecular weight of 230.98 g/mol. Its IUPAC name is sodium 2,6-dichloro-3-fluorobenzoate.

Molecular Properties

Compound Namesodium 2,6-dichloro-3-fluorobenzoate
PubChem CID171476400
Molecular FormulaC7H2Cl2FNaO2
Molecular Weight230.98 g/mol
Exact Mass229.93
IUPAC Namesodium 2,6-dichloro-3-fluorobenzoate
SMILESO=C([O-])c1c(Cl)ccc(F)c1Cl.[Na+]
InChIInChI=1S/C7H3Cl2FO2.Na/c8-3-1-2-4(10)6(9)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyRKZXFLYTSIBXNK-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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Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dichloro-3-fluorobenzoate?
The IUPAC name of sodium 2,6-dichloro-3-fluorobenzoate (CID 171476400) is sodium 2,6-dichloro-3-fluorobenzoate.
What is the SMILES notation for sodium 2,6-dichloro-3-fluorobenzoate?
The canonical SMILES for sodium 2,6-dichloro-3-fluorobenzoate is O=C([O-])c1c(Cl)ccc(F)c1Cl.[Na+].
What is the InChIKey of sodium 2,6-dichloro-3-fluorobenzoate?
The InChIKey is RKZXFLYTSIBXNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl2FO2.Na/c8-3-1-2-4(10)6(9)5(3)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,6-dichloro-3-fluorobenzoate?
sodium 2,6-dichloro-3-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 2,6-dichloro-3-fluorobenzoate is sourced from PubChem (CID 171476400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).