[email protected]
CAS 1204518-08-0 [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 1204518-08-0

[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate

  • Product code: SSC-021449
GET A QUOTE
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
Request Bulk Quote

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 1204518-08-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1204518-08-0 / trifluoromethanesulfonate;[3-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium

[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate | (3-(Trifluoromethyl)phenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate | RefChem:399779

Standard CAS: 1204518-08-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1204518-08-0
Multi CAS
No
Molecular Formula
C17H15F6IO3S
Molecular Weight
540.300000
Exact Mass
539.969080
SMILES
CC1=CC(=C(C(=C1)C)[I+]C2=CC=CC(=C2)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C16H15F3I.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)20-14-6-4-5-13(9-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
FKQZCCNYTGBVPK-UHFFFAOYSA-M
Synonyms
[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate (3-(Trifluoromethyl)phenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate RefChem:399779 694-799-9 [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium triflate

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
85.24
TPSA
57.2

LogP / Solubility

WLOGP
1.81
MLOGP
1.63
XLogP3
1.81
Consensus LogP
1.75
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-4.73

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us