CAS RN: 207801-20-5
P-TOLUENESULFINIC ACID SODIUM SALT
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.20250604 | 25g / 100g / 500g | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: starshine_CAS207801-20-5
- Purity/Analytical Methods: >99.0%
207801-20-5 / sodium;4-methylbenzenesulfinate;hydrate
Basic Information
CAS
207801-20-5
Multi CAS
No
Molecular Formula
C7H9NaO3S
Molecular Weight
196.200000
Exact Mass
196.017010
SMILES
CC1=CC=C(C=C1)S(=O)[O-].O.[Na+]
InChI
InChI=1S/C7H8O2S.Na.H2O/c1-6-2-4-7(5-3-6)10(8)9;;/h2-5H,1H3,(H,8,9);;1H2/q;+1;/p-1
InChIKey
WUHWAOGAJFMIFU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.98
TPSA
71.63
LogP / Solubility
WLOGP
-2.59
MLOGP
-2.28
XLogP3
-2.59
Consensus LogP
-2.49
Log S (ESOL)
0.27
Class (ESOL)
Highly soluble
Log S (Ali)
0.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.09
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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