![CAS 2226650-47-9 [2-Bromo-4-[(ethylsulfonyl)methyl]phenyl](2-chloro-4-fluorophenyl)methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2226650-47-9.gif)
CAS RN: 2226650-47-9
[2-Bromo-4-[(ethylsulfonyl)methyl]phenyl](2-chloro-4-fluorophenyl)methanone
- Product code: SSC-107338
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, 5g, 10g, 25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
2226650-47-9 / [2-bromo-4-(ethylsulfonylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone
Basic Information
CAS
2226650-47-9
Multi CAS
No
Molecular Formula
C16H13BrClFO3S
Molecular Weight
419.700000
Exact Mass
417.944130
SMILES
CCS(=O)(=O)CC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)F)Cl)Br
InChI
InChI=1S/C16H13BrClFO3S/c1-2-23(21,22)9-10-3-5-12(14(17)7-10)16(20)13-6-4-11(19)8-15(13)18/h3-8H,2,9H2,1H3
InChIKey
URDACNSHCYFXEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
92.15
TPSA
51.21
LogP / Solubility
WLOGP
4.41
MLOGP
3.9
XLogP3
4.2
Consensus LogP
4.17
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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