iodonium p-Toluenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5269-jpgcontextbwfzdgvyfhjvb3r8mzu5mjl8aw1hz2uvanblz3xonzavadqxlzg5mjkxnjezmtqzmzqvqjuynjkuanbnfgjlnzgwywnkztg2zdc2nte0otjjmzkxnwuyzdezotdjmzy4mzzhzwyzodvlowfinzc3ogi3nzjmymm1mta1ymm.jpeg)
CAS RN: 1453864-75-9
[4-(Bromomethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250311 | 50mg / 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTB5269
- Purity/Analytical Methods: >90.0%(HPLC)
1453864-75-9 / [4-(bromomethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate
Basic Information
CAS
1453864-75-9
Multi CAS
No
Molecular Formula
C23H24BrIO6S
Molecular Weight
635.300000
Exact Mass
633.952170
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].COC1=CC(=C(C(=C1)OC)[I+]C2=CC=C(C=C2)CBr)OC
InChI
InChI=1S/C16H17BrIO3.C7H8O3S/c1-19-13-8-14(20-2)16(15(9-13)21-3)18-12-6-4-11(10-17)5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
GXDJDWWDUXFVDQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
121.71
TPSA
84.89
LogP / Solubility
WLOGP
1.63
MLOGP
1.49
XLogP3
1.63
Consensus LogP
1.58
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
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)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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(3,5-Dichlorophenyl)(2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
- CAS RN: 1868173-25-4
- Product Code: SSC-086837
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