CAS RN: 936326-60-2
Phenyl(2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTP2412
- Purity/Analytical Methods: >93.0%(HPLC)
936326-60-2 / 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium
Basic Information
CAS
936326-60-2
Multi CAS
No
Molecular Formula
C22H23IO6S
Molecular Weight
542.400000
Exact Mass
542.026010
InChI
InChI=1S/C15H16IO3.C7H8O3S/c1-17-12-9-13(18-2)15(14(10-12)19-3)16-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
GGEMRLZODUITOC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
109.08
TPSA
84.89
LogP / Solubility
WLOGP
0.74
MLOGP
0.69
XLogP3
0.74
Consensus LogP
0.72
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 905718-46-9 Phenyl[3-(trifluoromethyl)phenyl]iodonium Trifluoromethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p2413-jpgcontextbwfzdgvyfhjvb3r8mzezmzh8aw1hz2uvanblz3xozjcvagqzlzg5mzixmzqwoti4mzavudi0mtmuanbnfdcwogrlmjnintgwy2rmodllzjy2nde2yje1otkyn2mxzwnhztq0zjczywi0nzrkywiwzgi2y2zjmzkwn2q1zta.jpeg)
iodonium Trifluoromethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3445-jpgcontextbwfzdgvyfhjvb3r8mzmymjh8aw1hz2uvanblz3xonwuvadg2lzg5mzi3mdk1njq0ndyvvdm0nduuanbnfdfjzjgyodhlztuwmtnmntq1nwuzzddjmgeyytmzytrin2i5y2nkywyyodi1y2rknjjkntewy2e5nde2mmjkzdm.jpeg)
iodonium Trifluoromethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3446-jpgcontextbwfzdgvyfhjvb3r8mze2odl8aw1hz2uvanblz3xonjevadgzlzg5mzi3mdk2mjk5odivvdm0ndyuanbnfdmzmznkyjexngq4zjk0y2i5mwywntmyythkmza3ndkwzwq5mzi5mtflmgu1mdmzyjyyyjziode2zjnmnty4ytg.jpeg)