![CAS 845616-83-3 5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845616-83-3.gif)
CAS RN: 845616-83-3
5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid
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.20250816 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS845616-83-3
- Purity/Analytical Methods: >99.0%
845616-83-3 / 5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
Basic Information
CAS
845616-83-3
Multi CAS
Yes
Molecular Formula
C11F3H11O5S
Molecular Weight
312.260000
Exact Mass
312.027929
InChI
InChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-4-3-7(20(2,17)18)5-8(9)10(15)16/h3-6H,1-2H3,(H,15,16)/t6-/m1/s1
InChIKey
KAFINIUNMPCGFL-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.66
TPSA
80.67
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 845617-20-1 5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-Methylethyl)oxy]benzoic acid Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/845617-20-1.gif)
![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)
