CAS RN: 86364-03-6
3-Chlorophenyl trifluoromethanesulphonate
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS86364-03-6
- Purity/Analytical Methods: >99.0%
86364-03-6 / (3-chlorophenyl) trifluoromethanesulfonate
Basic Information
CAS
86364-03-6
Multi CAS
No
Molecular Formula
C7H4CLF3O3S
Molecular Weight
260.620000
Exact Mass
259.952177
InChI
InChI=1S/C7H4ClF3O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h1-4H
InChIKey
HAAREQSQJCPQGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.05
TPSA
43.37
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
3.3
Consensus LogP
2.71
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.49
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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