(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

C6H5Cl5F4NO3S+ — CID 57272887

IUPAC(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)C(Cl)C(Cl)C(Cl)C(Cl)C1Cl)C(F)(F)F
InChIInChI=1S/C6H5Cl5F4NO3S/c7-1-2(8)4(10)16(15,5(11)3(1)9)19-20(17,18)6(12,13)14/h1-5H/q+1
InChIKeyFSMLTVNZFMOWNQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.43
Rot. Bonds2

About (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate

(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 57272887) has the molecular formula C6H5Cl5F4NO3S+ and a molecular weight of 424.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID57272887
Molecular FormulaC6H5Cl5F4NO3S+
Molecular Weight424.43 g/mol
Exact Mass421.84
IUPAC Name(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)C(Cl)C(Cl)C(Cl)C(Cl)C1Cl)C(F)(F)F
InChIInChI=1S/C6H5Cl5F4NO3S/c7-1-2(8)4(10)16(15,5(11)3(1)9)19-20(17,18)6(12,13)14/h1-5H/q+1
InChIKeyFSMLTVNZFMOWNQ-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-Chloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56978320
(3,5-Dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57029519
(2,6-Dichloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57151457

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 57272887) is (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is O=S(=O)(O[N+]1(F)C(Cl)C(Cl)C(Cl)C(Cl)C1Cl)C(F)(F)F.
What is the InChIKey of (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is FSMLTVNZFMOWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl5F4NO3S/c7-1-2(8)4(10)16(15,5(11)3(1)9)19-20(17,18)6(12,13)14/h1-5H/q+1.
What are the key properties of (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 424.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachloro-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57272887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).