(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate

C7H7F3NO3S+ — CID 12600276

IUPAC(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate
SMILESC[n+]1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3NO3S/c1-11-5-3-2-4-6(11)14-15(12,13)7(8,9)10/h2-5H,1H3/q+1
InChIKeyQCTNNMRBJVLPGM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.74
Rot. Bonds2

About (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate

(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate (PubChem CID 12600276) has the molecular formula C7H7F3NO3S+ and a molecular weight of 242.20 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate
PubChem CID12600276
Molecular FormulaC7H7F3NO3S+
Molecular Weight242.20 g/mol
Exact Mass242.01
IUPAC Name(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate
SMILESC[n+]1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3NO3S/c1-11-5-3-2-4-6(11)14-15(12,13)7(8,9)10/h2-5H,1H3/q+1
InChIKeyQCTNNMRBJVLPGM-UHFFFAOYSA-N
XLogP0.74
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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 (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate (CID 12600276) is (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate is C[n+]1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is QCTNNMRBJVLPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3NO3S/c1-11-5-3-2-4-6(11)14-15(12,13)7(8,9)10/h2-5H,1H3/q+1.
What are the key properties of (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate?
(1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 242.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 12600276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).