sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate

C6H6F3NaO4 — CID 163867000

IUPACsodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate
SMILESCC1(C(=O)[O-])OC(C)(F)C(F)(F)O1.[Na+]
InChIInChI=1S/C6H7F3O4.Na/c1-4(3(10)11)12-5(2,7)6(8,9)13-4;/h1-2H3,(H,10,11);/q;+1/p-1
InChIKeyPHMVGIRBFNWRQC-UHFFFAOYSA-M
MW222.09 g/mol
LogP-3.22
Rot. Bonds1

About sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate

sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate (PubChem CID 163867000) has the molecular formula C6H6F3NaO4 and a molecular weight of 222.09 g/mol. Its IUPAC name is sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namesodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate
PubChem CID163867000
Molecular FormulaC6H6F3NaO4
Molecular Weight222.09 g/mol
Exact Mass222.01
IUPAC Namesodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate
SMILESCC1(C(=O)[O-])OC(C)(F)C(F)(F)O1.[Na+]
InChIInChI=1S/C6H7F3O4.Na/c1-4(3(10)11)12-5(2,7)6(8,9)13-4;/h1-2H3,(H,10,11);/q;+1/p-1
InChIKeyPHMVGIRBFNWRQC-UHFFFAOYSA-M
XLogP-3.22
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,4,4,5-pentafluoro-5-methyl-1,3-dioxolane
CID 19745411
2,2,3-trifluoro-3-methyloxirane
CID 22289961
2-hydroxy-2-(2,3,5,5,6-pentafluoro-3,6-dimethyl-1,4-dioxan-2-yl)propanoic acid
CID 22750743
potassium 3-hydroxy-2,2,4,4-tetramethyloxetane-3-carboxylate
CID 146082426
sodium 2-(3-fluorooxetan-3-yl)acetate
CID 164886298
(2R,3R)-2,3-diethyloxirane-2,3-dicarboxylate
CID 53471492
2,4,4,5-tetrafluoro-5-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 22090858
potassium 4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 140580119
4,4-difluoro-2-methyl-1,3-dioxolane-2-carbonyl fluoride
CID 89135258
nonasodium;nonaacetate
CID 173443222
tetralithium;tetracarbonofluoridate
CID 158341218
calcium;lithium;sodium;dicarbonate
CID 140564969

Frequently Asked Questions

What is the IUPAC name of sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate?
The IUPAC name of sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate (CID 163867000) is sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate?
The canonical SMILES for sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate is CC1(C(=O)[O-])OC(C)(F)C(F)(F)O1.[Na+].
What is the InChIKey of sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate?
The InChIKey is PHMVGIRBFNWRQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3O4.Na/c1-4(3(10)11)12-5(2,7)6(8,9)13-4;/h1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate?
sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate has a molecular weight of 222.09 g/mol, XLogP of -3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4,5-trifluoro-2,5-dimethyl-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 163867000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).