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CAS 22821-76-7 4-(METHYLSULFONYL)BENZONITRILE molecular structure lightbox
CAS RN: 22821-76-7

4-(METHYLSULFONYL)BENZONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-111080
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22821-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

22821-76-7 / 4-methylsulfonylbenzonitrile

Standard CAS: 22821-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22821-76-7
Multi CAS
No
Molecular Formula
C8H7NO2S
Molecular Weight
181.210000
Exact Mass
181.019750
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKey
FARXIDYHJAANGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.27
TPSA
57.93

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.14

Drug-likeness / Medicinal Chemistry

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

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