CAS RN: 1379097-18-3
5-Fluoro-2-(Methylsulfonyl)benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250716 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-047652
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, 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1379097-18-3 / 5-fluoro-2-methylsulfonylbenzonitrile
Basic Information
CAS
1379097-18-3
Multi CAS
No
Molecular Formula
C8H6FNO2S
Molecular Weight
199.200000
Exact Mass
199.010328
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)F)C#N
InChI
InChI=1S/C8H6FNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
VEHWTBKKGIZKET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.22
TPSA
57.93
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.15
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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