CAS RN: 189999-35-7
diphenyleneiodonium trifluoromethanesulfonate
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.20250613 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189999-35-7
- Purity/Analytical Methods: >99.0%
189999-35-7 / 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
Basic Information
CAS
189999-35-7
Multi CAS
No
Molecular Formula
C13H8F3IO3S
Molecular Weight
428.170000
Exact Mass
427.919100
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C12H8I.CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKey
HATWJVPOUUOKSM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
65.02
TPSA
57.2
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.11
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44
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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