diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate

C25H28F3O3PS — CID 162256509

IUPACdiphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCCc1cc(CC)c([PH+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27P.CHF3O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;2-1(3,4)8(5,6)7/h7-18H,4-6H2,1-3H3;(H,5,6,7)
InChIKeyZYQXHPCKAJKOQI-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.92
Rot. Bonds6

About diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate

diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate (PubChem CID 162256509) has the molecular formula C25H28F3O3PS and a molecular weight of 496.53 g/mol. Its IUPAC name is diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
PubChem CID162256509
Molecular FormulaC25H28F3O3PS
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Namediphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCCc1cc(CC)c([PH+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27P.CHF3O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;2-1(3,4)8(5,6)7/h7-18H,4-6H2,1-3H3;(H,5,6,7)
InChIKeyZYQXHPCKAJKOQI-UHFFFAOYSA-N
XLogP4.92
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
CID 159573066
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium
CID 158813064
2-ethylpyridin-1-ium;trifluoromethanesulfonate
CID 19757466
5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
CID 159639576
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
diphenylphosphanyl-(2,4,6-triethylphenyl)methanone
CID 141148656
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate (CID 162256509) is diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate is CCc1cc(CC)c([PH+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate?
The InChIKey is ZYQXHPCKAJKOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27P.CHF3O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;2-1(3,4)8(5,6)7/h7-18H,4-6H2,1-3H3;(H,5,6,7).
What are the key properties of diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate?
diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate has a molecular weight of 496.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 162256509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).