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CAS 39213-22-4 3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE molecular structure lightbox
CAS RN: 39213-22-4

3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE

  • Product code: SSC-146882
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 39213-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

39213-22-4 / 3,5-bis(trifluoromethyl)benzenesulfonamide

Standard CAS: 39213-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39213-22-4
Multi CAS
No
Molecular Formula
C8F6H5NO2S
Molecular Weight
293.190000
Exact Mass
292.994519
InChI
InChI=1S/C8H5F6NO2S/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-3H,(H2,15,16,17)
InChIKey
UQRLSJLFAHCJBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.82
TPSA
60.16

LogP / Solubility

WLOGP
2.37
MLOGP
2.1
XLogP3
2.8
Consensus LogP
2.42
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.82

Drug-likeness / Medicinal Chemistry

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

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