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

C25H27F3O3S2 — CID 159573066

IUPACdiphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27S.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)/q+1;/p-1
InChIKeyMIBJMVMUPOVFKZ-UHFFFAOYSA-M
MW496.62 g/mol
LogP6.52
Rot. Bonds6

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

diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 159573066) has the molecular formula C25H27F3O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID159573066
Molecular FormulaC25H27F3O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Namediphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27S.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)/q+1;/p-1
InChIKeyMIBJMVMUPOVFKZ-UHFFFAOYSA-M
XLogP6.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.52
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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Related Compounds

diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
CID 162256509
(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158730785
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
2-ethylpyridin-1-ium;trifluoromethanesulfonate
CID 19757466
2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium
CID 87490070
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate (CID 159573066) is diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate is CCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is MIBJMVMUPOVFKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27S.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)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate?
diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 496.62 g/mol, XLogP of 6.52, 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)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 159573066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).