CAS RN: 905718-45-8
(4-Nitrophenyl)(phenyl)iodonium Trifluoromethanesulfonate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-203127
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
905718-45-8 / (4-nitrophenyl)-phenyliodanium;trifluoromethanesulfonate
Basic Information
CAS
905718-45-8
Multi CAS
No
Molecular Formula
C13F3H9InO5S
Molecular Weight
475.180000
Exact Mass
474.919830
InChI
InChI=1S/C12H9INO2.CHF3O3S/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKey
OPSOSRFTIUMCJF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
72.68
TPSA
100.34
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.17
XLogP3
-0.23
Consensus LogP
-0.21
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-5.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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iodonium Trifluoromethanesulfonate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
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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)
