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CAS 36457-58-6 N-BENZYLTRIFLUOROMETHANESULFONAMIDE molecular structure lightbox
CAS RN: 36457-58-6

N-BENZYLTRIFLUOROMETHANESULFONAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 500g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS36457-58-6
  • Purity/Analytical Methods: >99.0%
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36457-58-6 / N-benzyl-1,1,1-trifluoromethanesulfonamide

Standard CAS: 36457-58-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36457-58-6
Multi CAS
Yes
Molecular Formula
C8F3H8NO2S
Molecular Weight
239.220000
Exact Mass
239.022784
InChI
InChI=1S/C8H8F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
IJHVVEQTOXFGCL-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
2
H-bond donors
1
Molar refractivity
48.26
TPSA
46.17

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
2.9
Consensus LogP
1.99
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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