bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium

C20H36F9NO6S3 — CID 159421082

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H36N.C4F9O6S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-16H2,1-4H3;/q+1;-1
InChIKeyLPTSQBKRHZZPIK-UHFFFAOYSA-N
MW653.69 g/mol
LogP6.24
Rot. Bonds15

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium (PubChem CID 159421082) has the molecular formula C20H36F9NO6S3 and a molecular weight of 653.69 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
PubChem CID159421082
Molecular FormulaC20H36F9NO6S3
Molecular Weight653.69 g/mol
Exact Mass653.16
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H36N.C4F9O6S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-16H2,1-4H3;/q+1;-1
InChIKeyLPTSQBKRHZZPIK-UHFFFAOYSA-N
XLogP6.24
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
CID 158816446
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
hydrogen sulfate;tetrabutylazanium
CID 520578
sulfoazanide;tetrabutylazanium
CID 88740579
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
ethanesulfonic acid;tetrahexylazanium
CID 87092635
bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
CID 171922946
diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
CID 171929799
fluoro sulfate;tetrabutylazanium
CID 87072761

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium (CID 159421082) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium?
The InChIKey is LPTSQBKRHZZPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C4F9O6S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-16H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium has a molecular weight of 653.69 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium is sourced from PubChem (CID 159421082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).