CAS RN: 133868-47-0
(R)-2,3-dihydroxy-2-methylpropyl 4-methylbenzenesulfonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS133868-47-0
- Purity/Analytical Methods: >99.0%
133868-47-0 / [(2R)-2,3-dihydroxy-2-methylpropyl] 4-methylbenzenesulfonate
Basic Information
CAS
133868-47-0
Multi CAS
No
Molecular Formula
C11H16O5S
Molecular Weight
260.310000
Exact Mass
260.071845
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@](C)(CO)O
InChI
InChI=1S/C11H16O5S/c1-9-3-5-10(6-4-9)17(14,15)16-8-11(2,13)7-12/h3-6,12-13H,7-8H2,1-2H3/t11-/m1/s1
InChIKey
ZLSNDQILCKGABD-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.03
TPSA
83.83
LogP / Solubility
WLOGP
0.44
MLOGP
0.4
XLogP3
0.3
Consensus LogP
0.38
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.99
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
2
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