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CAS 164594-13-2 Phenyl[2-(trimethylsilyl)phenyl]iodonium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 164594-13-2

Phenyl[2-(trimethylsilyl)phenyl]iodonium Trifluoromethanesulfonate

  • Product code: SSC-071945
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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: ≥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 164594-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

164594-13-2 / phenyl-(2-trimethylsilylphenyl)iodanium;trifluoromethanesulfonate

Standard CAS: 164594-13-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
164594-13-2
Multi CAS
No
Molecular Formula
C16H18F3IO3SSi
Molecular Weight
502.400000
Exact Mass
501.974270
SMILES
C[Si](C)(C)C1=CC=CC=C1[I+]C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C15H18ISi.CHF3O3S/c1-17(2,3)15-12-8-7-11-14(15)16-13-9-5-4-6-10-13;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
GSCTXOAWWNOUFK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
89.01
TPSA
57.2

LogP / Solubility

WLOGP
0.41
MLOGP
0.4
XLogP3
0.41
Consensus LogP
0.41
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-5.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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