2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium

C24H47F5NO5S+ — CID 87183170

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H11F5O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h5-16H2,1-4H3;4H,1-3H3,(H,15,16,17)/q+1;
InChIKeyVCRWNUFMFMMELI-UHFFFAOYSA-N
MW556.70 g/mol
LogP6.99
Rot. Bonds15

About 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium

2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium (PubChem CID 87183170) has the molecular formula C24H47F5NO5S+ and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
PubChem CID87183170
Molecular FormulaC24H47F5NO5S+
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H11F5O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h5-16H2,1-4H3;4H,1-3H3,(H,15,16,17)/q+1;
InChIKeyVCRWNUFMFMMELI-UHFFFAOYSA-N
XLogP6.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium (CID 87183170) is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium?
The InChIKey is VCRWNUFMFMMELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H11F5O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h5-16H2,1-4H3;4H,1-3H3,(H,15,16,17)/q+1;.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium?
2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium has a molecular weight of 556.70 g/mol, XLogP of 6.99, 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)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium is sourced from PubChem (CID 87183170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).