CAS RN: 217813-00-8
217813-00-8
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS217813-00-8
- Purity/Analytical Methods: >99.0%
217813-00-8 / (4,5-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
Basic Information
CAS
217813-00-8
Multi CAS
No
Molecular Formula
C10H11F5O3SSi
Molecular Weight
334.340000
Exact Mass
334.011833
SMILES
C[Si](C)(C)C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)F)F
InChI
InChI=1S/C10H11F5O3SSi/c1-20(2,3)9-5-7(12)6(11)4-8(9)18-19(16,17)10(13,14)15/h4-5H,1-3H3
InChIKey
GUGUHTNPVWUWOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.94
TPSA
43.37
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
2.74
Consensus LogP
2.64
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-2.82
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
1.5
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