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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Related Compounds

sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951331
potassium 2-carboxy-3,6-dichlorobenzoate
CID 118064263
6-chloro-2,3-difluorobenzoyl chloride
CID 50998364
sodium 2-chloro-3,4-difluorobenzoate
CID 170998564
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951333
6-bromo-2-chloro-3-fluorobenzoyl chloride
CID 129080978
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
2-bromo-6-chloro-3-fluorobenzamide
CID 131617846
1-(6-chloro-2,3-difluorophenyl)-2,2-difluoroethanone
CID 130512059
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
CID 7009355

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).