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CAS 153435-84-8 3-BROMOBENZYLMETHYLSULFONE molecular structure lightbox
CAS RN: 153435-84-8

3-BROMOBENZYLMETHYLSULFONE

  • Product code: SSC-062881
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 153435-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

153435-84-8 / 1-bromo-3-(methylsulfonylmethyl)benzene

Standard CAS: 153435-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153435-84-8
Multi CAS
No
Molecular Formula
C8H9BrO2S
Molecular Weight
249.130000
Exact Mass
247.950660
SMILES
CS(=O)(=O)CC1=CC(=CC=C1)Br
InChI
InChI=1S/C8H9BrO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3
InChIKey
ILNDSIUAAUCZED-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
2.1
Consensus LogP
1.95
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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