![CAS 226089-80-1 2-[2-(Phenylsulfonylmethyl)phenyl]-1,3-dioxolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p1454-jpgcontextbwfzdgvyfhjvb3r8mzc3odz8aw1hz2uvanblz3xoodgvagfklzg5mziwmju0mzqxndivude0ntquanbnfdzknwrjyje4odrjztziythhmzqxmtvhmza5ywy1yjdjytrlztcyngmzzge2ytm3m2y5mjhjmtgzztc5nzq0ztm.jpeg)
CAS RN: 226089-80-1
2-[2-(Phenylsulfonylmethyl)phenyl]-1,3-dioxolane
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.20260418 | 10mg | In stock | Shanghai | Inquiry |
- Product code: ICTP1454
- Purity/Analytical Methods: >97.0%(GC)
226089-80-1 / 2-[2-(benzenesulfonylmethyl)phenyl]-1,3-dioxolane
Basic Information
CAS
226089-80-1
Multi CAS
No
Molecular Formula
C16H16O4S
Molecular Weight
304.400000
Exact Mass
304.076930
SMILES
C1COC(O1)C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H16O4S/c17-21(18,14-7-2-1-3-8-14)12-13-6-4-5-9-15(13)16-19-10-11-20-16/h1-9,16H,10-12H2
InChIKey
ANNWDOBNPSVXNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
78.42
TPSA
52.6
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
