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CAS 426-59-5 3-(TRIFLUOROMETHYLSULFONYL)ANILINE molecular structure lightbox
CAS RN: 426-59-5

3-(TRIFLUOROMETHYLSULFONYL)ANILINE

  • Product code: SSC-150921
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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: 1g
  • 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 426-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

426-59-5 / 3-(trifluoromethylsulfonyl)aniline

Standard CAS: 426-59-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
426-59-5
Multi CAS
Yes
Molecular Formula
C7F3H6NO2S
Molecular Weight
225.190000
Exact Mass
225.007134
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKey
LZYNHEOVZMLXIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.1
TPSA
60.16

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.98

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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