CAS RN: 1868173-47-0
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CAS 1868173-47-0, known as 4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate, is a chemical compound with a molecular formula of C22H20F3IO6S and a molecular weight of 596.36 . Starshine Chemical supplies premium 1868173-47-0 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.
- Product code: ICTB5573
- Purity/Analytical Methods: >95.0%(HPLC)
1868173-47-0 / (4-phenylphenyl)-(2,4,6-trimethoxyphenyl)iodanium;trifluoromethanesulfonate
Basic Information
CAS
1868173-47-0
Multi CAS
No
Molecular Formula
C22H20F3IO6S
Molecular Weight
596.400000
Exact Mass
595.997740
SMILES
COC1=CC(=C(C(=C1)OC)[I+]C2=CC=C(C=C2)C3=CC=CC=C3)OC.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C21H20IO3.CHF3O3S/c1-23-18-13-19(24-2)21(20(14-18)25-3)22-17-11-9-16(10-12-17)15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
KAXRDEKSXOLWQN-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
111.12
TPSA
84.89
LogP / Solubility
WLOGP
1.56
MLOGP
1.42
XLogP3
1.56
Consensus LogP
1.51
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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)
-5.25
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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iodonium p-Toluenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3622-jpgcontextbwfzdgvyfhjvb3r8mzu5mzf8aw1hz2uvanblz3xozdqvagvklzg5mzi3mty3mdc4nzavvdm2mjiuanbnfgy0ntljzju5ztu2njk4mwywztrizdu0nmq1yjdkywq5zgq4yzm5zjgyzwvjzgu3njmwnjmyowiymtjlnmjjotc.jpeg)
