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CAS 1375065-87-4 5-bromo-2-(trifluoromethyl)benzenesulfonylchloride molecular structure lightbox
CAS RN: 1375065-87-4

5-bromo-2-(trifluoromethyl)benzenesulfonylchloride

  • Product code: SSC-047175
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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: ≥95%
  • 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 1375065-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1375065-87-4 / 5-bromo-2-(trifluoromethyl)benzenesulfonyl chloride

Standard CAS: 1375065-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375065-87-4
Multi CAS
No
Molecular Formula
C7H3BrClF3O2S
Molecular Weight
323.520000
Exact Mass
321.867780
SMILES
C1=CC(=C(C=C1Br)S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C7H3BrClF3O2S/c8-4-1-2-5(7(10,11)12)6(3-4)15(9,13)14/h1-3H
InChIKey
YYXBLOYYPXCFJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.18
TPSA
34.14

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.28

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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