sodium 2-chloro-3,5-difluorobenzoate

C7H2ClF2NaO2 — CID 170998565

IUPACsodium 2-chloro-3,5-difluorobenzoate
SMILESO=C([O-])c1cc(F)cc(F)c1Cl.[Na+]
InChIInChI=1S/C7H3ClF2O2.Na/c8-6-4(7(11)12)1-3(9)2-5(6)10;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyQSFOHLBLIVDDTO-UHFFFAOYSA-M
MW214.53 g/mol
LogP-2.01
Rot. Bonds1

About sodium 2-chloro-3,5-difluorobenzoate

sodium 2-chloro-3,5-difluorobenzoate (PubChem CID 170998565) has the molecular formula C7H2ClF2NaO2 and a molecular weight of 214.53 g/mol. Its IUPAC name is sodium 2-chloro-3,5-difluorobenzoate.

Molecular Properties

Compound Namesodium 2-chloro-3,5-difluorobenzoate
PubChem CID170998565
Molecular FormulaC7H2ClF2NaO2
Molecular Weight214.53 g/mol
Exact Mass213.96
IUPAC Namesodium 2-chloro-3,5-difluorobenzoate
SMILESO=C([O-])c1cc(F)cc(F)c1Cl.[Na+]
InChIInChI=1S/C7H3ClF2O2.Na/c8-6-4(7(11)12)1-3(9)2-5(6)10;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyQSFOHLBLIVDDTO-UHFFFAOYSA-M
XLogP-2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.53
LogP ≤ 5-2.01
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-fluorobenzoate
CID 154641666
sodium 2-chloro-3,4-difluorobenzoate
CID 170998564
4-fluorophthalate
CID 36688510
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
2-chloro-1,3,5-trifluorobenzene;tetrafluoro-λ4-sulfane
CID 162247264
2-chloro-4-(2,4-difluorophenyl)benzoate
CID 86307272
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
2,5-dichloro-3-fluorobenzamide
CID 121228309
2-chloro-5-fluoro-3-hydroxybenzoic acid
CID 131954804
diazanium;5-chloro-2,4-difluorobenzene-1,3-dicarboxylate
CID 139754124
sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
CID 117345899

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-3,5-difluorobenzoate?
The IUPAC name of sodium 2-chloro-3,5-difluorobenzoate (CID 170998565) is sodium 2-chloro-3,5-difluorobenzoate.
What is the SMILES notation for sodium 2-chloro-3,5-difluorobenzoate?
The canonical SMILES for sodium 2-chloro-3,5-difluorobenzoate is O=C([O-])c1cc(F)cc(F)c1Cl.[Na+].
What is the InChIKey of sodium 2-chloro-3,5-difluorobenzoate?
The InChIKey is QSFOHLBLIVDDTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3ClF2O2.Na/c8-6-4(7(11)12)1-3(9)2-5(6)10;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-chloro-3,5-difluorobenzoate?
sodium 2-chloro-3,5-difluorobenzoate has a molecular weight of 214.53 g/mol, XLogP of -2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-3,5-difluorobenzoate is sourced from PubChem (CID 170998565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).