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CAS 17674-16-7 Benzyl trifluoromethanesulfonate molecular structure lightbox
CAS RN: 17674-16-7

Benzyl trifluoromethanesulfonate

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  • Product code: starshine_CAS17674-16-7
  • Purity/Analytical Methods: >99.0%
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17674-16-7 / benzyl trifluoromethanesulfonate

Standard CAS: 17674-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17674-16-7
Multi CAS
No
Molecular Formula
C8H7F3O3S
Molecular Weight
240.200000
Exact Mass
240.006800
SMILES
C1=CC=C(C=C1)COS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H7F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
QHTRLHAGKRCHKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.21
TPSA
43.37

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.73

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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