![CAS 24124-59-2 1-methyl-4-[(4-methylphenyl)sulfonyloxymethoxysulfonyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/24124-59-2.gif)
CAS RN: 24124-59-2
1-methyl-4-[(4-methylphenyl)sulfonyloxymethoxysulfonyl]benzene
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS24124-59-2
- Purity/Analytical Methods: >99.0%
24124-59-2 / (4-methylphenyl)sulfonyloxymethyl 4-methylbenzenesulfonate
Basic Information
CAS
24124-59-2
Multi CAS
No
Molecular Formula
C15H16O6S2
Molecular Weight
356.400000
Exact Mass
356.038831
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C15H16O6S2/c1-12-3-7-14(8-4-12)22(16,17)20-11-21-23(18,19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKey
LEXULLPDKRNGQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
83.77
TPSA
86.74
LogP / Solubility
WLOGP
2.37
MLOGP
2.11
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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