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CAS 146397-87-7 4-(TRIFLUOROMETHYL)PHENYL TRIFLUOROMETHANESULFONATE molecular structure lightbox
CAS RN: 146397-87-7

4-(TRIFLUOROMETHYL)PHENYL TRIFLUOROMETHANESULFONATE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20251104 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250421 25g In stock Shenzhen Inquiry
Batchno.20251112 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS146397-87-7
  • Purity/Analytical Methods: >99.0%
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146397-87-7 / [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

Standard CAS: 146397-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146397-87-7
Multi CAS
No
Molecular Formula
C8H4F6O3S
Molecular Weight
294.170000
Exact Mass
293.978534
SMILES
C1=CC(=CC=C1C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-4H
InChIKey
DJHQEXVEXPOXGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.05
TPSA
43.37

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.6
Consensus LogP
3.04
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-2.43

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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