CAS RN: 556812-41-0
4-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTM1885
- Purity/Analytical Methods: >95.0%(GC)
556812-41-0 / (4-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
Basic Information
CAS
556812-41-0
Multi CAS
No
Molecular Formula
C11F3H15O4SSi
Molecular Weight
328.380000
Exact Mass
328.041241
InChI
InChI=1S/C11H15F3O4SSi/c1-17-8-5-6-9(10(7-8)20(2,3)4)18-19(15,16)11(12,13)14/h5-7H,1-4H3
InChIKey
IPZYLSPWZUDOHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.58
TPSA
52.6
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 164594-13-2 Phenyl[2-(trimethylsilyl)phenyl]iodonium Trifluoromethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p1620-jpgcontextbwfzdgvyfhjvb3r8mzywntz8aw1hz2uvanblz3xoytcvagy5lzg5mziwmjk0mze4mzgvude2mjauanbnfdm5nzaxodk3oge0mmixzmq1ogyynmy1mwmyztgzngnkngi1ztc0owm0zdu2mmzlzge5nzm0oge3nmexnzc5mwu.jpeg)
