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CAS 1215205-96-1 3-Bromo-5-(methylsulfonyl)benzotrifluoride molecular structure lightbox
CAS RN: 1215205-96-1

3-Bromo-5-(methylsulfonyl)benzotrifluoride

  • Product code: SSC-024051
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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: 0.1g, 0.25g, 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 1215205-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1215205-96-1 / 1-bromo-3-methylsulfonyl-5-(trifluoromethyl)benzene

Standard CAS: 1215205-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215205-96-1
Multi CAS
No
Molecular Formula
C8H6BrF3O2S
Molecular Weight
303.100000
Exact Mass
301.922400
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
InChIKey
XYPYTUQQTPNHKI-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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