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CAS 126889-55-2 Diethylisopropylsilyl Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 126889-55-2

Diethylisopropylsilyl Trifluoromethanesulfonate

  • Product code: SSC-034179
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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 126889-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

126889-55-2 / [diethyl(propan-2-yl)silyl] trifluoromethanesulfonate

Standard CAS: 126889-55-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126889-55-2
Multi CAS
No
Molecular Formula
C8H17F3O3SSi
Molecular Weight
278.370000
Exact Mass
278.061977
SMILES
CC[Si](CC)(C(C)C)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H17F3O3SSi/c1-5-16(6-2,7(3)4)14-15(12,13)8(9,10)11/h7H,5-6H2,1-4H3
InChIKey
RIXRWPWLOMOUPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
57.87
TPSA
43.37

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.25
Consensus LogP
3.12
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly 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)
-2.11

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501

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