2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium

C23H47F2NO5S — CID 87524538

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C7H12F2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h5-16H2,1-4H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyDBWFKBSOTYQETP-UHFFFAOYSA-M
MW487.69 g/mol
LogP5.72
Rot. Bonds15

About 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium (PubChem CID 87524538) has the molecular formula C23H47F2NO5S and a molecular weight of 487.69 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium
PubChem CID87524538
Molecular FormulaC23H47F2NO5S
Molecular Weight487.69 g/mol
Exact Mass487.31
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C7H12F2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h5-16H2,1-4H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyDBWFKBSOTYQETP-UHFFFAOYSA-M
XLogP5.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tetrabutylazanium
CID 87183169
2-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
CID 87183170
2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium
CID 87524539
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 171925618
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
CID 171925619
N,N-diethylethanamine;3-(2,2-dimethylpropoxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid
CID 162621643

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium (CID 87524538) is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium?
The InChIKey is DBWFKBSOTYQETP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H12F2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h5-16H2,1-4H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium has a molecular weight of 487.69 g/mol, XLogP of 5.72, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;tetrabutylazanium is sourced from PubChem (CID 87524538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).