[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

C25H26F3IO3S — CID 139269803

IUPAC[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2cccc(C(C)(C)c3ccccc3)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26I.CHF3O3S/c1-17-14-18(2)23(19(3)15-17)25-22-13-9-12-21(16-22)24(4,5)20-10-7-6-8-11-20;2-1(3,4)8(5,6)7/h6-16H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyAJRXDBWVHFDMMC-UHFFFAOYSA-M
MW590.45 g/mol
LogP3.12
Rot. Bonds4

About [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 139269803) has the molecular formula C25H26F3IO3S and a molecular weight of 590.45 g/mol. Its IUPAC name is [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID139269803
Molecular FormulaC25H26F3IO3S
Molecular Weight590.45 g/mol
Exact Mass590.06
IUPAC Name[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2cccc(C(C)(C)c3ccccc3)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26I.CHF3O3S/c1-17-14-18(2)23(19(3)15-17)25-22-13-9-12-21(16-22)24(4,5)20-10-7-6-8-11-20;2-1(3,4)8(5,6)7/h6-16H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyAJRXDBWVHFDMMC-UHFFFAOYSA-M
XLogP3.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
(2-fluorophenyl)-(2,4,6-trimethylphenyl)iodanium;1-fluoro-2-(trifluoromethylsulfonyl)benzene;trifluoromethanesulfonate
CID 159275388
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
(3-chloro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
CID 175669123
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87706394
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
(1-ethyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium;trifluoromethanesulfonate
CID 52995306

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 139269803) is [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is Cc1cc(C)c([I+]c2cccc(C(C)(C)c3ccccc3)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is AJRXDBWVHFDMMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26I.CHF3O3S/c1-17-14-18(2)23(19(3)15-17)25-22-13-9-12-21(16-22)24(4,5)20-10-7-6-8-11-20;2-1(3,4)8(5,6)7/h6-16H,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 590.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 139269803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).