(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate

C6H10Cl3FNO3S+ — CID 57229036

IUPAC(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3FNO3S/c7-6(8,9)15(12,13)14-11(10)4-2-1-3-5-11/h1-5H2/q+1
InChIKeyHBTQIJJLGDIZCM-UHFFFAOYSA-N
MW301.57 g/mol
LogP2.46
Rot. Bonds2

About (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate

(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate (PubChem CID 57229036) has the molecular formula C6H10Cl3FNO3S+ and a molecular weight of 301.57 g/mol. Its IUPAC name is (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate.

Molecular Properties

Compound Name(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate
PubChem CID57229036
Molecular FormulaC6H10Cl3FNO3S+
Molecular Weight301.57 g/mol
Exact Mass299.94
IUPAC Name(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate
SMILESO=S(=O)(O[N+]1(F)CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3FNO3S/c7-6(8,9)15(12,13)14-11(10)4-2-1-3-5-11/h1-5H2/q+1
InChIKeyHBTQIJJLGDIZCM-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate?
The IUPAC name of (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate (CID 57229036) is (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate.
What is the SMILES notation for (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate?
The canonical SMILES for (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate is O=S(=O)(O[N+]1(F)CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate?
The InChIKey is HBTQIJJLGDIZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl3FNO3S/c7-6(8,9)15(12,13)14-11(10)4-2-1-3-5-11/h1-5H2/q+1.
What are the key properties of (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate?
(1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate has a molecular weight of 301.57 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate is sourced from PubChem (CID 57229036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).