1-phenylpyridin-1-ium;trifluoromethanesulfonate

C12H10F3NO3S — CID 139243494

IUPAC1-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C11H10N.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyAFGCZOUMMMXAOH-UHFFFAOYSA-M
MW305.28 g/mol
LogP2.01
Rot. Bonds1

About 1-phenylpyridin-1-ium;trifluoromethanesulfonate

1-phenylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 139243494) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-phenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-phenylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID139243494
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name1-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C11H10N.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyAFGCZOUMMMXAOH-UHFFFAOYSA-M
XLogP2.01
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.01
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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-phenylpyridin-1-ium;trifluoromethanesulfonate (CID 139243494) is 1-phenylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-phenylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-phenylpyridin-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccccc2)cc1.
What is the InChIKey of 1-phenylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is AFGCZOUMMMXAOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-phenylpyridin-1-ium;trifluoromethanesulfonate?
1-phenylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 305.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).