CAS RN: 1166829-72-6
ethyl 2-(4-(trifluoromethylsulfonyloxy)cyclohex-3-enyl)acetate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1166829-72-6
- Purity/Analytical Methods: >99.0%
1166829-72-6 / ethyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate
Ethyl 2-(4-(trifluoromethylsulfonyloxy)cyclohex-3-enyl)acetate | ethyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate | ethyl 2-(4-(((trifluoromethyl)sulfonyl)oxy)cyclohex-3-en-1-yl)acetate
Basic Information
CAS
1166829-72-6
Multi CAS
No
Molecular Formula
C11H15F3O5S
Molecular Weight
316.300000
Exact Mass
316.059229
SMILES
CCOC(=O)CC1CCC(=CC1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C11H15F3O5S/c1-2-18-10(15)7-8-3-5-9(6-4-8)19-20(16,17)11(12,13)14/h5,8H,2-4,6-7H2,1H3
InChIKey
SISNOPMWHKFMNU-UHFFFAOYSA-N
Synonyms
Ethyl 2-(4-(trifluoromethylsulfonyloxy)cyclohex-3-enyl)acetate
ethyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate
ethyl 2-(4-(((trifluoromethyl)sulfonyl)oxy)cyclohex-3-en-1-yl)acetate
MFCD22199561
4-((ethoxycarbonyl)methyl)cyclohex-1-enyl trifluoromethanesulfonate
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
62.73
TPSA
69.67
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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