CAS RN: 31378-03-7
2-(p-Toluenesulfonyl)acetophenone
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.20260403 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTT0908
- Purity/Analytical Methods: >98.0%(GC)
31378-03-7 / 2-(4-methylphenyl)sulfonyl-1-phenylethanone
Basic Information
CAS
31378-03-7
Multi CAS
Yes
Molecular Formula
C15H14O3S
Molecular Weight
274.300000
Exact Mass
274.066365
InChI
InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RFQXSRPFYWMUDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74
TPSA
51.21
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
