2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate

C8H14F3NO3S — CID 166871938

IUPAC2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[N+]1(C(F)(F)F)CCCCC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)12(4-2-1-3-5-12)6-7-16(13,14)15/h1-7H2
InChIKeyPXWPKPACDJEDEL-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.05
Rot. Bonds3

About 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate

2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate (PubChem CID 166871938) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate
PubChem CID166871938
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[N+]1(C(F)(F)F)CCCCC1
InChIInChI=1S/C8H14F3NO3S/c9-8(10,11)12(4-2-1-3-5-12)6-7-16(13,14)15/h1-7H2
InChIKeyPXWPKPACDJEDEL-UHFFFAOYSA-N
XLogP1.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-1-methylpiperidinium trifluoromethanesulfonate
CID 60196383
piperidinium, 1-methyl-1-(3-sulfopropyl)-, inner salt
CID 10130697
1-Methyl-1-propylpiperidinium triflate
CID 87090822
N,N-dimethylpiperidinium trifluoromethanesulfonate
CID 22020311
1-(2,2,2-Trifluoroethylsulfonyl)piperidine
CID 140304874
4,4-Difluoro-1-(isobutylsulfonyl)piperidine
CID 121184679
1-(3-Fluoropropylsulfonyl)piperidine
CID 129349168
1-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)piperidine
CID 58108244
1-(1,1-Difluoroethylsulfonyl)piperidine
CID 58122750
1-(2,2-Difluoropropylsulfonyl)piperidine
CID 58122780
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine
CID 58240386

Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate (CID 166871938) is 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate is O=S(=O)([O-])CC[N+]1(C(F)(F)F)CCCCC1.
What is the InChIKey of 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate?
The InChIKey is PXWPKPACDJEDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c9-8(10,11)12(4-2-1-3-5-12)6-7-16(13,14)15/h1-7H2.
What are the key properties of 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate?
2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate has a molecular weight of 261.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 166871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).