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CAS 2088829-12-1 3-(Bromomethyl)-5-((trimethylsilyl)ethynyl)benzenesulfonyl fluoride >=95% molecular structure lightbox
CAS RN: 2088829-12-1

3-(Bromomethyl)-5-((trimethylsilyl)ethynyl)benzenesulfonyl fluoride >=95%

  • Product code: SSC-098167
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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: 0.25g
  • 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 2088829-12-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

2088829-12-1 / 3-(bromomethyl)-5-(2-trimethylsilylethynyl)benzenesulfonyl fluoride

Standard CAS: 2088829-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2088829-12-1
Multi CAS
No
Molecular Formula
C12H14BrFO2SSi
Molecular Weight
349.290000
Exact Mass
347.965120
SMILES
C[Si](C)(C)C#CC1=CC(=CC(=C1)CBr)S(=O)(=O)F
InChI
InChI=1S/C12H14BrFO2SSi/c1-18(2,3)5-4-10-6-11(9-13)8-12(7-10)17(14,15)16/h6-8H,9H2,1-3H3
InChIKey
QSYGHPYMWBAJRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
77.59
TPSA
34.14

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3.47
Consensus LogP
3.34
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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