CAS RN: 592542-51-3
4-Methoxy-3-nitrobenzylsulfonylacetic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250620 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS592542-51-3
- Purity/Analytical Methods: >99.0%
592542-51-3 / 2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]acetic acid
Basic Information
CAS
592542-51-3
Multi CAS
Yes
Molecular Formula
C10H11NO7S
Molecular Weight
289.260000
Exact Mass
289.025623
InChI
InChI=1S/C10H11NO7S/c1-18-9-3-2-7(4-8(9)11(14)15)5-19(16,17)6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKey
ZHUCRFJQVSHBJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
64.78
TPSA
123.81
LogP / Solubility
WLOGP
0.6
MLOGP
0.54
XLogP3
0.5
Consensus LogP
0.55
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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