CAS RN: 344562-80-7
(4-Isobutylphenyl)(p-tolyl)iodonium Hexafluorophosphate (ca. 70% in Propylene Carbonate)
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
- Product code: ICTM3379
- Purity/Analytical Methods: >70.0%(T)
344562-80-7 / (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium hexafluorophosphate
Basic Information
CAS
344562-80-7
Multi CAS
Yes
Molecular Formula
C17F6H20IP
Molecular Weight
496.210000
Exact Mass
496.025150
InChI
InChI=1S/C17H20I.F6P/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2,3,4,5)6/h4-11,13H,12H2,1-3H3;/q+1;-1
InChIKey
YNDYCGZWQZEBCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
87.13
TPSA
0.0000
LogP / Solubility
WLOGP
4.7
MLOGP
4.18
XLogP3
4.7
Consensus LogP
4.53
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
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 71449-78-0 Diphenyl[4-(phenylthio)phenyl]sulfonium Hexafluoroantimonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5952-jpgcontextbwfzdgvyfhjvb3r8mtc2mjf8aw1hz2uvanblz3xoywuvagy5lzkyodc4nduxodm1mtgvrdu5ntiuanbnfgq1yjjhyjzkmdg3mmjhmdgwndy5mjy5otkzzmnjmgzkndhmownlyjnhyjjintlinmmzzmi3mmq1zgixodfimde.jpeg)
![CAS 75482-18-7 Diphenyl[4-(phenylthio)phenyl]sulfonium Hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5990-jpgcontextbwfzdgvyfhjvb3r8mte4ntj8aw1hz2uvanblz3xoztmvagvllzkzmty3mjc0mjmwmdyvrdu5otauanbnfdyzmdfiyzfiy2i0zmnhngewzgzjn2e3ogrknzk2nznkognlmdg2njywzwrmnwmxowy3ndaxzgzmnzfkywixntm.jpeg)
