2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate

C15H23F3O4S — CID 2736809

IUPAC2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H23O.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTVABNVGYCQZFO-UHFFFAOYSA-M
MW356.41 g/mol
LogP4.52
Rot. Bonds

About 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate

2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate (PubChem CID 2736809) has the molecular formula C15H23F3O4S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate
PubChem CID2736809
Molecular FormulaC15H23F3O4S
Molecular Weight356.41 g/mol
Exact Mass356.13
IUPAC Name2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H23O.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTVABNVGYCQZFO-UHFFFAOYSA-M
XLogP4.52
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate?
The IUPAC name of 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate (CID 2736809) is 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate is Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate?
The InChIKey is OTVABNVGYCQZFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23O.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate?
2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate has a molecular weight of 356.41 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyrylium;trifluoromethanesulfonate is sourced from PubChem (CID 2736809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).