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, 0.1g, 0.25g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 7
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 3 In Stock | Beijing | Inquiry |
| 100g | >97% | 3 In Stock | Shanghai | Inquiry |
22821-69-8 / methyl 3-methylsulfonylbenzoate
Basic Information
CAS
22821-69-8
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
COC(=O)C1=CC(=CC=C1)S(=O)(=O)C
InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
InChIKey
QJLLSNKBORJJHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.89
TPSA
60.44
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1.5
Consensus LogP
1.05
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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4′-(METHYLSULFONYL)ACETANILIDE
- CAS RN: 22821-80-3
- Product Code: starshine_CAS22821-80-3
- Purity/Analytical method: >99.0%
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