![CAS 845617-21-2 5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845617-21-2.gif)
CAS RN: 845617-21-2
5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid Methyl ester
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.20250723 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS845617-21-2
- Purity/Analytical Methods: >99.0%
845617-21-2 / methyl 5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
Basic Information
CAS
845617-21-2
Multi CAS
Yes
Molecular Formula
C12F3H13O5S
Molecular Weight
326.290000
Exact Mass
326.043579
InChI
InChI=1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3/t7-/m1/s1
InChIKey
BVJQZAHQFKJQSQ-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
67.04
TPSA
69.67
LogP / Solubility
WLOGP
2.21
MLOGP
1.96
XLogP3
2.5
Consensus LogP
2.22
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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