2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate

C9H16F3NO5S2 — CID 163646045

IUPAC2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(CCOS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO5S2/c1-19(14,15)13-5-2-8(3-6-13)4-7-18-20(16,17)9(10,11)12/h8H,2-7H2,1H3
InChIKeyWTRXBQWAZJENLF-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.91
Rot. Bonds5

About 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate

2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate (PubChem CID 163646045) has the molecular formula C9H16F3NO5S2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate
PubChem CID163646045
Molecular FormulaC9H16F3NO5S2
Molecular Weight339.36 g/mol
Exact Mass339.04
IUPAC Name2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(CCOS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO5S2/c1-19(14,15)13-5-2-8(3-6-13)4-7-18-20(16,17)9(10,11)12/h8H,2-7H2,1H3
InChIKeyWTRXBQWAZJENLF-UHFFFAOYSA-N
XLogP0.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate (CID 163646045) is 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate is CS(=O)(=O)N1CCC(CCOS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
The InChIKey is WTRXBQWAZJENLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S2/c1-19(14,15)13-5-2-8(3-6-13)4-7-18-20(16,17)9(10,11)12/h8H,2-7H2,1H3.
What are the key properties of 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate?
2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate has a molecular weight of 339.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylpiperidin-4-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 163646045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).