1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate

C14H14F3NO4S — CID 11566456

IUPAC1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1ccccc1OCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDUXHYQYOPHEFGC-UHFFFAOYSA-M
MW349.33 g/mol
LogP2.14
Rot. Bonds3

About 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate

1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate (PubChem CID 11566456) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
PubChem CID11566456
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1ccccc1OCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDUXHYQYOPHEFGC-UHFFFAOYSA-M
XLogP2.14
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 141072222
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate (CID 11566456) is 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate is C[n+]1ccccc1OCc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is DUXHYQYOPHEFGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate?
1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 349.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11566456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).