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CAS 1868173-33-4 (5-Fluoro-2-nitrophenyl)(2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate molecular structure lightbox
CAS RN: 1868173-33-4

(5-Fluoro-2-nitrophenyl)(2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate

  • Product code: SSC-086839
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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 1868173-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1868173-33-4 / (5-fluoro-2-nitrophenyl)-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate

Standard CAS: 1868173-33-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1868173-33-4
Multi CAS
No
Molecular Formula
C22H21FINO8S
Molecular Weight
605.400000
Exact Mass
605.001660
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].COC1=CC(=C(C(=C1)OC)[I+]C2=C(C=CC(=C2)F)[N+](=O)[O-])OC
InChI
InChI=1S/C15H14FINO5.C7H8O3S/c1-21-10-7-13(22-2)15(14(8-10)23-3)17-11-6-9(16)4-5-12(11)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
CADOMGBBYLEKSI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
115.69
TPSA
128.03

LogP / Solubility

WLOGP
0.79
MLOGP
0.74
XLogP3
0.79
Consensus LogP
0.77
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

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)
-5.85

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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