![CAS 916729-96-9 1-Methyl-3-octyl-1H-imidazolium salt with bis[(trifluoromethyl)sulfonyl]methane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/916729-96-9.gif)
CAS RN: 916729-96-9
1-Methyl-3-octyl-1H-imidazolium salt with bis[(trifluoromethyl)sulfonyl]methane
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-205030
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: 25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
916729-96-9 / 1-methyl-3-octylimidazol-1-ium;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
Basic Information
CAS
916729-96-9
Multi CAS
Yes
Molecular Formula
C15F6H24N2O4S2
Molecular Weight
474.500000
Exact Mass
474.108169
InChI
InChI=1S/C12H23N2.C3HF6O4S2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h10-12H,3-9H2,1-2H3;1H/q+1;-1
InChIKey
NXPDVDJZADEBDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
93.23
TPSA
77.09
LogP / Solubility
WLOGP
3.65
MLOGP
3.24
XLogP3
3.65
Consensus LogP
3.51
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3.02
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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