![CAS 701232-68-0 Cyclohexaneacetic acid, 4-[4-[[(trifluoroMethyl)sulfonyl]oxy]phenyl]-, Methyl ester, trans- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/701232-68-0.gif)
CAS RN: 701232-68-0
Cyclohexaneacetic acid, 4-[4-[[(trifluoroMethyl)sulfonyl]oxy]phenyl]-, Methyl ester, trans-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250818 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS701232-68-0
- Purity/Analytical Methods: >99.0%
701232-68-0 / methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
Basic Information
CAS
701232-68-0
Multi CAS
No
Molecular Formula
C16F3H19O5S
Molecular Weight
380.400000
Exact Mass
380.090529
InChI
InChI=1S/C16H19F3O5S/c1-23-15(20)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)24-25(21,22)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
InChIKey
KXBHAJSVWZLHSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
83.38
TPSA
69.67
LogP / Solubility
WLOGP
3.75
MLOGP
3.32
XLogP3
4.7
Consensus LogP
3.92
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
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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