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CAS 1361385-30-9 2-Cyano-4-(trifluoromethyl)phenyl methyl sulphone, 3-Cyano-4-(methylsulphonyl)benzotrifluoride molecular structure lightbox
CAS RN: 1361385-30-9

2-Cyano-4-(trifluoromethyl)phenyl methyl sulphone, 3-Cyano-4-(methylsulphonyl)benzotrifluoride

  • Product code: SSC-045031
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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: ＞97%
  • 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 1361385-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1361385-30-9 / 2-methylsulfonyl-5-(trifluoromethyl)benzonitrile

Standard CAS: 1361385-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1361385-30-9
Multi CAS
No
Molecular Formula
C9H6F3NO2S
Molecular Weight
249.210000
Exact Mass
249.007134
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3NO2S/c1-16(14,15)8-3-2-7(9(10,11)12)4-6(8)5-13/h2-4H,1H3
InChIKey
LWMHTNWNGBLUTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.27
TPSA
57.93

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

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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