(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C7H13F3NO3S+ — CID 13234692

IUPAC(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C7H13F3NO3S/c1-11(5-3-2-4-6-11)14-15(12,13)7(8,9)10/h2-6H2,1H3/q+1
InChIKeyCLDPJCOLPALCDF-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.40
Rot. Bonds2

About (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 13234692) has the molecular formula C7H13F3NO3S+ and a molecular weight of 248.25 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID13234692
Molecular FormulaC7H13F3NO3S+
Molecular Weight248.25 g/mol
Exact Mass248.06
IUPAC Name(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C7H13F3NO3S/c1-11(5-3-2-4-6-11)14-15(12,13)7(8,9)10/h2-6H2,1H3/q+1
InChIKeyCLDPJCOLPALCDF-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Butyl-1-methylpiperidinium trifluoromethanesulfonate
CID 60196383
1-(Trifluoromethylsulfonyl)piperidine
CID 11085234
(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
1-Methyl-1-propylpiperidinium triflate
CID 87090822
(1-Butyl-3-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 91152583
N,N-dimethylpiperidinium trifluoromethanesulfonate
CID 22020311
[1-(Trifluoromethylsulfonyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 90797662
Piperidin-1-ium 1-oxide;trifluoromethanesulfonate
CID 17779154
(1-Fluoropiperidin-1-ium-1-yl) methanesulfonate
CID 57107527
[1-(Trifluoromethylsulfonyloxy)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57181545
Piperidin-1-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58463146
(1-Ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87132279

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 13234692) is (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is C[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is CLDPJCOLPALCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3NO3S/c1-11(5-3-2-4-6-11)14-15(12,13)7(8,9)10/h2-6H2,1H3/q+1.
What are the key properties of (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 248.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 13234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).