2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium

C23H48F2NO5S+ — CID 87524539

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;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;
InChIKeyDBWFKBSOTYQETP-UHFFFAOYSA-N
MW488.70 g/mol
LogP6.06
Rot. Bonds15

About 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium (PubChem CID 87524539) has the molecular formula C23H48F2NO5S+ and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium
PubChem CID87524539
Molecular FormulaC23H48F2NO5S+
Molecular Weight488.70 g/mol
Exact Mass488.32
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;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;
InChIKeyDBWFKBSOTYQETP-UHFFFAOYSA-N
XLogP6.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium (CID 87524539) is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;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-difluoroethanesulfonic acid;tetrabutylazanium?
The InChIKey is DBWFKBSOTYQETP-UHFFFAOYSA-N. 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;.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium has a molecular weight of 488.70 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;tetrabutylazanium is sourced from PubChem (CID 87524539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).