![CAS 52667-89-7 1,4,7-tris[(4-Methylphenyl)sulfonyl]-1,4,7-triazonane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52667-89-7.gif)
CAS RN: 52667-89-7
1,4,7-tris[(4-Methylphenyl)sulfonyl]-1,4,7-triazonane
- Product code: SSC-159777
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
52667-89-7 / 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
Basic Information
CAS
52667-89-7
Multi CAS
Yes
Molecular Formula
C27H33N3O6S3
Molecular Weight
591.800000
Exact Mass
591.153149
InChI
InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
InChIKey
BLZOXONTWBENEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
149.81
TPSA
112.14
LogP / Solubility
WLOGP
3
MLOGP
2.69
XLogP3
3.6
Consensus LogP
3.1
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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