CAS RN: 316821-98-4
Sulfonium, (4,7-dihydroxy-1-naphthalenyl)dimethyl-, 1,1,1-trifluoromethanesulfonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260315 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS316821-98-4
- Purity/Analytical Methods: >99.0%
316821-98-4 / (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate
Basic Information
CAS
316821-98-4
Multi CAS
No
Molecular Formula
C13F3H13O5S2
Molecular Weight
370.400000
Exact Mass
370.015650
InChI
InChI=1S/C12H12O2S.CHF3O3S/c1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;2-1(3,4)8(5,6)7/h3-7H,1-2H3,(H-,13,14);(H,5,6,7)
InChIKey
MMWJIPOJFXEFDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.51
TPSA
97.66
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18
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
Customers Also Viewed
-
2-PYRIDIN-4-YL-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID
- CAS RN: 316833-32-6
- Product Code: SSC-137098
-
-
(4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL)METHANOL
- CAS RN: 317318-96-0
- Product Code: SSC-137146
-
Thiazole,5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-
- CAS RN: 317318-97-1
- Product Code: SSC-137147
-
-
3,5-DI(TRIFLUOROMETHYL)BENZENE-1-CARBOTHIOAMIDE
- CAS RN: 317319-15-6
- Product Code: SSC-137149
![CAS 317318-96-0 (4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL)METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/317318-96-0.gif)
![CAS 317318-97-1 Thiazole,5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/317318-97-1.gif)
