CAS RN: 154318-75-9
4‐TERT‐BUTYLPHENYL TRIFLUOROMETHANESULFONATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS154318-75-9
- Purity/Analytical Methods: >99.0%
154318-75-9 / (4-tert-butylphenyl) trifluoromethanesulfonate
Basic Information
CAS
154318-75-9
Multi CAS
No
Molecular Formula
C11H13F3O3S
Molecular Weight
282.280000
Exact Mass
282.053750
SMILES
CC(C)(C)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C11H13F3O3S/c1-10(2,3)8-4-6-9(7-5-8)17-18(15,16)11(12,13)14/h4-7H,1-3H3
InChIKey
LNLGXWZOBTUQSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.74
TPSA
43.37
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
4.3
Consensus LogP
3.45
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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