CAS RN: 129849-05-4
1,1,1-Trifluoro-methanesulfonic Acid 2-Acetylphenyl Ester
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS129849-05-4
- Purity/Analytical Methods: >99.0%
129849-05-4 / (2-acetylphenyl) trifluoromethanesulfonate
Basic Information
CAS
129849-05-4
Multi CAS
No
Molecular Formula
C9H7F3O4S
Molecular Weight
268.210000
Exact Mass
268.001714
SMILES
CC(=O)C1=CC=CC=C1OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O4S/c1-6(13)7-4-2-3-5-8(7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKey
NMANWNFIUPECMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.05
TPSA
60.44
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.6
Consensus LogP
2.2
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.85
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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