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CAS 1614246-34-2 1-bromo-4-(ethylsulfonyl)-2-methoxybenzene molecular structure lightbox
CAS RN: 1614246-34-2

1-bromo-4-(ethylsulfonyl)-2-methoxybenzene

  • Product code: SSC-069108
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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 1614246-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1614246-34-2 / 1-bromo-4-ethylsulfonyl-2-methoxybenzene

Standard CAS: 1614246-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1614246-34-2
Multi CAS
No
Molecular Formula
C9H11BrO3S
Molecular Weight
279.150000
Exact Mass
277.961230
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)Br)OC
InChI
InChI=1S/C9H11BrO3S/c1-3-14(11,12)7-4-5-8(10)9(6-7)13-2/h4-6H,3H2,1-2H3
InChIKey
YXKNZVOMPQWROS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.42
TPSA
43.37

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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
Yes
Synthetic Accessibility
1.5

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