[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C7H10F6NO5S2+ — CID 90797662

IUPAC[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(S(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C7H10F6NO5S2/c8-6(9,10)20(15,16)14(4-2-1-3-5-14)19-21(17,18)7(11,12)13/h1-5H2/q+1
InChIKeyWNLHKMXZTFQKQG-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.62
Rot. Bonds3

About [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 90797662) has the molecular formula C7H10F6NO5S2+ and a molecular weight of 366.28 g/mol. Its IUPAC name is [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID90797662
Molecular FormulaC7H10F6NO5S2+
Molecular Weight366.28 g/mol
Exact Mass365.99
IUPAC Name[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(S(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C7H10F6NO5S2/c8-6(9,10)20(15,16)14(4-2-1-3-5-14)19-21(17,18)7(11,12)13/h1-5H2/q+1
InChIKeyWNLHKMXZTFQKQG-UHFFFAOYSA-N
XLogP1.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Trifluoromethylsulfonyl)piperidine
CID 11085234
(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
(1-Methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 13234692
Piperidin-1-ium 1-oxide;trifluoromethanesulfonate
CID 17779154
[1-(Trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57181545
Piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropane-1-sulfonate
CID 57587799
Piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate
CID 57587800
1-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonylpiperidine
CID 58961839
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonylpiperidine
CID 58961840
1-[[Difluoro(oxidoperoxysulfanyl)methoxy]-difluoromethyl]sulfonylpiperidine
CID 58961980
1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 59217481
[Difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59392258

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 90797662) is [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is O=S(=O)(O[N+]1(S(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F.
What is the InChIKey of [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is WNLHKMXZTFQKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6NO5S2/c8-6(9,10)20(15,16)14(4-2-1-3-5-14)19-21(17,18)7(11,12)13/h1-5H2/q+1.
What are the key properties of [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 366.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90797662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).