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CAS 57606-65-2 m-Fluorophenyl trifluoromethanesulfonate molecular structure lightbox
CAS RN: 57606-65-2

m-Fluorophenyl trifluoromethanesulfonate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20251006 250mg In stock Shanghai Inquiry
Batchno.20251027 25g Out of stock Inquiry
Batchno.20260622 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS57606-65-2
  • Purity/Analytical Methods: >99.0%
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57606-65-2 / (3-fluorophenyl) trifluoromethanesulfonate

Standard CAS: 57606-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57606-65-2
Multi CAS
No
Molecular Formula
C7F4H4O3S
Molecular Weight
244.170000
Exact Mass
243.981728
InChI
InChI=1S/C7H4F4O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h1-4H
InChIKey
LKAKRVBLXMUOHC-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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