![CAS 655254-61-8 4-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/655254-61-8.gif)
CAS RN: 655254-61-8
4-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE
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.20250122 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS655254-61-8
- Purity/Analytical Methods: >99.0%
655254-61-8 / 1-[(4-bromophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
Basic Information
CAS
655254-61-8
Multi CAS
Yes
Molecular Formula
BC15H12O2RnS
Molecular Weight
350.200000
Exact Mass
348.977210
InChI
InChI=1S/C15H12BrNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
InChIKey
AMMDZRMHSZRYRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
81.85
TPSA
38.5
LogP / Solubility
WLOGP
4.15
MLOGP
3.67
XLogP3
3.7
Consensus LogP
3.84
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91
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
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