2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium

C11H20F5NO5S — CID 86616367

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3
InChIKeyFITFVJBXPHOFJX-UHFFFAOYSA-N
MW373.34 g/mol
LogP0.41
Rot. Bonds3

About 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium

2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium (PubChem CID 86616367) has the molecular formula C11H20F5NO5S and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium
PubChem CID86616367
Molecular FormulaC11H20F5NO5S
Molecular Weight373.34 g/mol
Exact Mass373.10
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3
InChIKeyFITFVJBXPHOFJX-UHFFFAOYSA-N
XLogP0.41
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 171927796
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
CID 158104341
[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 91410457
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222770
1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
CID 59222729
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369
2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
CID 58226358
2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 140753326
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium (CID 86616367) is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[NH+](C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium?
The InChIKey is FITFVJBXPHOFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium has a molecular weight of 373.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium is sourced from PubChem (CID 86616367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).