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CAS 300356-32-5 5-Bromo-2-(methylsulfonyl)benzotrifluoride molecular structure lightbox
CAS RN: 300356-32-5

5-Bromo-2-(methylsulfonyl)benzotrifluoride

  • Product code: SSC-133610
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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 300356-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

300356-32-5 / 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene

Standard CAS: 300356-32-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
300356-32-5
Multi CAS
Yes
Molecular Formula
BC8H6O2Rf3S
Molecular Weight
303.100000
Exact Mass
301.922400
InChI
InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
InChIKey
DJWJDMOGILQESS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.25
TPSA
34.14

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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