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CAS 1868173-29-8 [4-Fluoro-3-(trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate molecular structure lightbox
CAS RN: 1868173-29-8

[4-Fluoro-3-(trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate

  • Product code: SSC-086838
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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 1868173-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1868173-29-8 / [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate

Standard CAS: 1868173-29-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1868173-29-8
Multi CAS
No
Molecular Formula
C23H21F4IO6S
Molecular Weight
628.400000
Exact Mass
628.003970
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].COC1=CC(=C(C(=C1)OC)[I+]C2=CC(=C(C=C2)F)C(F)(F)F)OC
InChI
InChI=1S/C16H14F4IO3.C7H8O3S/c1-22-10-7-13(23-2)15(14(8-10)24-3)21-9-4-5-12(17)11(6-9)16(18,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
JRLOQNMMXUNDFI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
114.04
TPSA
84.89

LogP / Solubility

WLOGP
1.9
MLOGP
1.72
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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