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CAS 54495-25-9 Sodium 2,6-Dinitro-4-(trifluoromethyl)benzenesulfonate molecular structure lightbox
CAS RN: 54495-25-9

Sodium 2,6-Dinitro-4-(trifluoromethyl)benzenesulfonate

  • Product code: SSC-162191
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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 54495-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Hong Kong Inquiry

54495-25-9 / sodium 2,6-dinitro-4-(trifluoromethyl)benzenesulfonate

Standard CAS: 54495-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54495-25-9
Multi CAS
Yes
Molecular Formula
C7H2F3N2NAO7S
Molecular Weight
338.150000
Exact Mass
337.943250
InChI
InChI=1S/C7H3F3N2O7S.Na/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16;/h1-2H,(H,17,18,19);/q;+1/p-1
InChIKey
PYGGEZQHHQFWCY-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
52.72
TPSA
143.48

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.37
XLogP3
-1.57
Consensus LogP
-1.5
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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