[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium

C22H17F3I2O3S+2 — CID 177432044

IUPAC[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
SMILESCc1ccc(C(OS(=O)(=O)C(F)(F)F)=C([I+]c2ccccc2)[I+]c2ccccc2)cc1
InChIInChI=1S/C22H17F3I2O3S/c1-16-12-14-17(15-13-16)20(30-31(28,29)22(23,24)25)21(26-18-8-4-2-5-9-18)27-19-10-6-3-7-11-19/h2-15H,1H3/q+2
InChIKeyCPVSQZFYFLPDTK-UHFFFAOYSA-N
MW672.24 g/mol
LogP-0.60
Rot. Bonds7

About [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium

[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium (PubChem CID 177432044) has the molecular formula C22H17F3I2O3S+2 and a molecular weight of 672.24 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
PubChem CID177432044
Molecular FormulaC22H17F3I2O3S+2
Molecular Weight672.24 g/mol
Exact Mass671.89
IUPAC Name[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
SMILESCc1ccc(C(OS(=O)(=O)C(F)(F)F)=C([I+]c2ccccc2)[I+]c2ccccc2)cc1
InChIInChI=1S/C22H17F3I2O3S/c1-16-12-14-17(15-13-16)20(30-31(28,29)22(23,24)25)21(26-18-8-4-2-5-9-18)27-19-10-6-3-7-11-19/h2-15H,1H3/q+2
InChIKeyCPVSQZFYFLPDTK-UHFFFAOYSA-N
XLogP-0.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
CID 57372114
trifluoromethylsulfonyl benzoate
CID 11064956
(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
CID 134883214
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
benzoic acid;4-methylbenzoic acid
CID 71272637
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
1-(4-methylphenyl)-3,3-diphenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 71363336

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium?
The IUPAC name of [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium (CID 177432044) is [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium.
What is the SMILES notation for [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium?
The canonical SMILES for [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium is Cc1ccc(C(OS(=O)(=O)C(F)(F)F)=C([I+]c2ccccc2)[I+]c2ccccc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium?
The InChIKey is CPVSQZFYFLPDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3I2O3S/c1-16-12-14-17(15-13-16)20(30-31(28,29)22(23,24)25)21(26-18-8-4-2-5-9-18)27-19-10-6-3-7-11-19/h2-15H,1H3/q+2.
What are the key properties of [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium?
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium has a molecular weight of 672.24 g/mol, XLogP of -0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium is sourced from PubChem (CID 177432044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).