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CAS 828270-66-2 4-Fluoro-2-(Methylsulfonyl)toluene molecular structure lightbox
CAS RN: 828270-66-2

4-Fluoro-2-(Methylsulfonyl)toluene

  • Product code: SSC-190868
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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, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 828270-66-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry

828270-66-2 / 4-fluoro-1-methyl-2-methylsulfonylbenzene

Standard CAS: 828270-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
828270-66-2
Multi CAS
No
Molecular Formula
C8FH9O2S
Molecular Weight
188.220000
Exact Mass
188.030729
InChI
InChI=1S/C8H9FO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
InChIKey
ZDMVFQXIHARLDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.25
TPSA
34.14

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.78

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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