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

C14H26F5NO5S — CID 86618175

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3
InChIKeyUJJGKNBSVYMIKC-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.58
Rot. Bonds6

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

2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium (PubChem CID 86618175) has the molecular formula C14H26F5NO5S and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium
PubChem CID86618175
Molecular FormulaC14H26F5NO5S
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3
InChIKeyUJJGKNBSVYMIKC-UHFFFAOYSA-N
XLogP1.58
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium (CID 86618175) is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium?
The InChIKey is UJJGKNBSVYMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triethylazanium has a molecular weight of 415.42 g/mol, XLogP of 1.58, 6 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;triethylazanium is sourced from PubChem (CID 86618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).