CAS RN: 92558-30-0
2,4-Dimethylbenzenesulfonic acid dihydrate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS92558-30-0
- Purity/Analytical Methods: >99.0%
92558-30-0 / 2,4-dimethylbenzenesulfonic acid;dihydrate
Basic Information
CAS
92558-30-0
Multi CAS
No
Molecular Formula
C8H14O5S
Molecular Weight
222.260000
Exact Mass
222.056195
InChI
InChI=1S/C8H10O3S.2H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);2*1H2
InChIKey
PCMSCWFZBHVERE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.96
TPSA
117.37
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.08
XLogP3
-0.1
Consensus LogP
-0.09
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
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)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
HA-1004 DIHYDROCHLORIDE
- CAS RN: 92564-34-6
- Product Code: starshine_CAS92564-34-6
- Purity/Analytical method: >99.0%
-
-
CarbaMic acid, N-[(propylaMino)sulfonyl]-, phenylMethyl ester
- CAS RN: 92577-65-6
- Product Code: starshine_CAS92577-65-6
- Purity/Analytical method: >99.0%
-
3′-Azido-3′-deoxythymidine-5′-triphosphate
- CAS RN: 92586-35-1
- Product Code: starshine_CAS92586-35-1
- Purity/Analytical method: >99.0%
-
-
![CAS 92577-65-6 CarbaMic acid, N-[(propylaMino)sulfonyl]-, phenylMethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/92577-65-6.gif)
