CAS RN: 213627-30-6
4-BROMOBENZYLMETHYLSULFONE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-102009
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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
213627-30-6 / 1-bromo-4-(methylsulfonylmethyl)benzene
Basic Information
CAS
213627-30-6
Multi CAS
No
Molecular Formula
C8H9BrO2S
Molecular Weight
249.130000
Exact Mass
247.950660
SMILES
CS(=O)(=O)CC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H9BrO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKey
CCSFLRBJHQPXFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.69
TPSA
34.14
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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