CAS RN: 132993-23-8
4-Fluorophenyl trifluoromethanesulphonate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS132993-23-8
- Purity/Analytical Methods: >99.0%
132993-23-8 / (4-fluorophenyl) trifluoromethanesulfonate
Basic Information
CAS
132993-23-8
Multi CAS
No
Molecular Formula
C7H4F4O3S
Molecular Weight
244.170000
Exact Mass
243.981728
SMILES
C1=CC(=CC=C1OS(=O)(=O)C(F)(F)F)F
InChI
InChI=1S/C7H4F4O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
InChIKey
FEHSEZUGDOTYAE-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
42
TPSA
43.37
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.8
Consensus LogP
2.22
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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