(1-fluoropiperidin-1-ium-1-yl) methanesulfonate

C6H13FNO3S+ — CID 57107527

IUPAC(1-fluoropiperidin-1-ium-1-yl) methanesulfonate
SMILESCS(=O)(=O)O[N+]1(F)CCCCC1
InChIInChI=1S/C6H13FNO3S/c1-12(9,10)11-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1
InChIKeyUSERJDPQTNZECJ-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.76
Rot. Bonds2

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

(1-fluoropiperidin-1-ium-1-yl) methanesulfonate (PubChem CID 57107527) has the molecular formula C6H13FNO3S+ and a molecular weight of 198.24 g/mol. Its IUPAC name is (1-fluoropiperidin-1-ium-1-yl) methanesulfonate.

Molecular Properties

Compound Name(1-fluoropiperidin-1-ium-1-yl) methanesulfonate
PubChem CID57107527
Molecular FormulaC6H13FNO3S+
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name(1-fluoropiperidin-1-ium-1-yl) methanesulfonate
SMILESCS(=O)(=O)O[N+]1(F)CCCCC1
InChIInChI=1S/C6H13FNO3S/c1-12(9,10)11-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1
InChIKeyUSERJDPQTNZECJ-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 56979856
(1-Methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 13234692
(1-Fluoropiperidin-1-ium-1-yl) trichloromethanesulfonate
CID 57229036
4-Fluoro-1-methanesulfonylpiperidine
CID 89427838
3-Fluoro-1-methylsulfonylpiperidine
CID 91208429
Piperidin-1-yl trifluoromethanesulfonate
CID 141485629
2-Fluoro-1-methylsulfonylpiperidine
CID 151630642
(3S)-3-fluoro-1-methylsulfonylpiperidine
CID 156638689
(3R)-3-fluoro-1-methylsulfonylpiperidine
CID 176273886
Piperidin-1-yl methanesulfinate
CID 22094622
(1-Propylpiperidin-1-ium-1-yl) methanesulfonate
CID 53891323
Piperidin-1-yl methanesulfonate
CID 57030452

Frequently Asked Questions

What is the IUPAC name of (1-fluoropiperidin-1-ium-1-yl) methanesulfonate?
The IUPAC name of (1-fluoropiperidin-1-ium-1-yl) methanesulfonate (CID 57107527) is (1-fluoropiperidin-1-ium-1-yl) methanesulfonate.
What is the SMILES notation for (1-fluoropiperidin-1-ium-1-yl) methanesulfonate?
The canonical SMILES for (1-fluoropiperidin-1-ium-1-yl) methanesulfonate is CS(=O)(=O)O[N+]1(F)CCCCC1.
What is the InChIKey of (1-fluoropiperidin-1-ium-1-yl) methanesulfonate?
The InChIKey is USERJDPQTNZECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FNO3S/c1-12(9,10)11-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1.
What are the key properties of (1-fluoropiperidin-1-ium-1-yl) methanesulfonate?
(1-fluoropiperidin-1-ium-1-yl) methanesulfonate has a molecular weight of 198.24 g/mol, XLogP of 0.76, 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) methanesulfonate is sourced from PubChem (CID 57107527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).