bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

C23H22F3IO3S — CID 22935091

IUPACbis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCCc1ccc([I+]c2ccc(CC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18I.C7H5F3O3S/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h5-12H,3-4H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMSWYZSBSCSJESM-UHFFFAOYSA-M
MW562.39 g/mol
LogP2.55
Rot. Bonds5

About bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22935091) has the molecular formula C23H22F3IO3S and a molecular weight of 562.39 g/mol. Its IUPAC name is bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22935091
Molecular FormulaC23H22F3IO3S
Molecular Weight562.39 g/mol
Exact Mass562.03
IUPAC Namebis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCCc1ccc([I+]c2ccc(CC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18I.C7H5F3O3S/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h5-12H,3-4H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMSWYZSBSCSJESM-UHFFFAOYSA-M
XLogP2.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.39
LogP ≤ 52.55
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'}

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Related Compounds

Diphenyliodonium tosylate
CID 22723
Di(4-t-butyl)phenyliodonium 2-trifluoromethylbenzenesulfonate
CID 21930786
4-Methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium
CID 10768286
[Hydroxy-[3-(trifluoromethyl)phenyl]-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 10288505
(Diphenyl-lambda3-iodanyl) 4-methylbenzenesulfonate
CID 12566901
(4-Fluorophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528337
4-Methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium
CID 11762388
4-Methylbenzenesulfonate;(2-methylphenyl)-phenyliodanium
CID 20044014
[2-(4-Fluorophenyl)ethynyl-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 11167825
[(2-Methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 15189263
[Phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 15192147
[3-(Benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene
CID 102348345

Frequently Asked Questions

What is the IUPAC name of bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (CID 22935091) is bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is CCc1ccc([I+]c2ccc(CC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is MSWYZSBSCSJESM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18I.C7H5F3O3S/c1-3-13-5-9-15(10-6-13)17-16-11-7-14(4-2)8-12-16;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h5-12H,3-4H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 562.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22935091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).