CAS RN: 4873-56-7
ISOBUTYL P-TOLUENESULFONATE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS4873-56-7
- Purity/Analytical Methods: >99.0%
4873-56-7 / 2-methylpropyl 4-methylbenzenesulfonate
Basic Information
CAS
4873-56-7
Multi CAS
Yes
Molecular Formula
C11H16O3S
Molecular Weight
228.310000
Exact Mass
228.082016
InChI
InChI=1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey
QIMRPGAQCKHRKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
59.15
TPSA
43.37
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.44
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
-
-
3-amino-N-methylpropanamide
- CAS RN: 4874-18-4
- Product Code: starshine_CAS4874-18-4
- Purity/Analytical method: >99.0%
-
5-Pyrimidinol, 2-(methylthio)- (6CI,7CI,8CI,9CI)
- CAS RN: 4874-33-3
- Product Code: SSC-155391
-
4-(4-chlorophenyl)tetrahydroimidazo[4,5-c]pyridine
- CAS RN: 4875-41-6
- Product Code: starshine_CAS4875-41-6
- Purity/Analytical method: >99.0%
-
-
![CAS 4875-41-6 4-(4-chlorophenyl)tetrahydroimidazo[4,5-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4875-41-6.gif)
