CAS RN: 2251781-83-4
“5-(Methyl-d3)-dibenzothiophenium, 1,1,1-trifluoromethanesulfonate”
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260305 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250616 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250908 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260625 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260303 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS2251781-83-4
- Purity/Analytical Methods: >99.0%
2251781-83-4 / 5-(trideuteriomethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate
Basic Information
CAS
2251781-83-4
Multi CAS
No
Molecular Formula
C14H11F3O3S2
Molecular Weight
351.400000
Exact Mass
351.029001
SMILES
[2H]C([2H])([2H])[S+]1C2=CC=CC=C2C3=CC=CC=C31.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C13H11S.CHF3O3S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1/i1D3;
InChIKey
ROHWBLNJJVPWCN-NIIDSAIPSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
80.67
TPSA
57.2
LogP / Solubility
WLOGP
4.33
MLOGP
3.83
XLogP3
4.33
Consensus LogP
4.16
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77
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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