ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate

C21H17F3O6S — CID 2737177

IUPACethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O3.CHF3O3S/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPPKMWORCAQVUCI-UHFFFAOYSA-M
MW454.42 g/mol
LogP5.12
Rot. Bonds4

About ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate

ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate (PubChem CID 2737177) has the molecular formula C21H17F3O6S and a molecular weight of 454.42 g/mol. Its IUPAC name is ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
PubChem CID2737177
Molecular FormulaC21H17F3O6S
Molecular Weight454.42 g/mol
Exact Mass454.07
IUPAC Nameethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O3.CHF3O3S/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPPKMWORCAQVUCI-UHFFFAOYSA-M
XLogP5.12
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
CID 44887846
methyl 4,6-diphenylpyrylium-2-carboxylate
CID 3838669
2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium
CID 2841317
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
CID 44888214
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate
CID 122209879
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate (CID 2737177) is ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate is CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is PPKMWORCAQVUCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17O3.CHF3O3S/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate?
ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 454.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 2737177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).