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CAS 66107-32-2 4-Cyanophenyl trifluoromethanesulfonate molecular structure lightbox
CAS RN: 66107-32-2

4-Cyanophenyl trifluoromethanesulfonate

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250708 1g In stock Shanghai, Tianjin Inquiry
Batchno.20251215 250mg In stock Shanghai Inquiry
Batchno.20250912 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong 5-7 business days Inquiry
Batchno.20250824 25g In stock Shanghai Inquiry
Batchno.20260205 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS66107-32-2
  • Purity/Analytical Methods: >99.0%
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66107-32-2 / (4-cyanophenyl) trifluoromethanesulfonate

Standard CAS: 66107-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66107-32-2
Multi CAS
No
Molecular Formula
C8F3H4NO3S
Molecular Weight
251.180000
Exact Mass
250.986399
InChI
InChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
KKETVWGQXANCHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.76
TPSA
67.16

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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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