[email protected]
CAS 255056-46-3 (4-IODOPHENYL)DIPHENYLSULFONIUM TRIFLATE molecular structure lightbox
CAS RN: 255056-46-3

(4-IODOPHENYL)DIPHENYLSULFONIUM TRIFLATE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260402 250mg Out of stock Inquiry
  • Product code: starshine_CAS255056-46-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

255056-46-3 / [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

Standard CAS: 255056-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255056-46-3
Multi CAS
No
Molecular Formula
C19H14F3IO3S2
Molecular Weight
538.300000
Exact Mass
537.938120
SMILES
C1=CC=C(C=C1)S(C2=CC=CC=C2)(C3=CC=C(C=C3)I)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C18H14IS.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKey
WHQDLCHSPLKATA-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
110.49
TPSA
43.37

LogP / Solubility

WLOGP
6.35
MLOGP
5.63
XLogP3
7.1
Consensus LogP
6.36
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us