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, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- 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% | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
90536-66-6 / 2-(4-methylsulfonylphenyl)acetic acid
Basic Information
CAS
90536-66-6
Multi CAS
Yes
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
HGGWOSYNRVOQJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.89
TPSA
71.44
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
1.3
Consensus LogP
0.88
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.52
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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- CAS RN: 181289-15-6
- Product Code: SSC-082435
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