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CAS 252561-34-5 3-Fluoro-4-(Methylsulfonyl)aniline molecular structure lightbox
CAS RN: 252561-34-5

3-Fluoro-4-(Methylsulfonyl)aniline

  • Product code: SSC-121044
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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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 252561-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Beijing Inquiry
25g >97% 5 In Stock Shenzhen Inquiry

252561-34-5 / 3-fluoro-4-methylsulfonylaniline

Standard CAS: 252561-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252561-34-5
Multi CAS
No
Molecular Formula
C7H8FNO2S
Molecular Weight
189.210000
Exact Mass
189.025978
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)N)F
InChI
InChI=1S/C7H8FNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKey
WSARYNAINPBAEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.92
TPSA
60.16

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.6
Consensus LogP
0.71
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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