CAS RN: 111281-12-0
(4-PHENYLTHIOPHENYL)DIPHENYLSULFONIUM TRIFLATE
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250727 | 250mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS111281-12-0
- Purity/Analytical Methods: >99.0%
111281-12-0 / diphenyl-(4-phenylthiophen-2-yl)sulfanium;trifluoromethanesulfonate
(4-Phenylthiophenyl)diphenylsulfonium triflate | RefChem:403102 | 625-163-0
Basic Information
CAS
111281-12-0
Multi CAS
Yes
Molecular Formula
C23H17F3O3S3
Molecular Weight
494.600000
Exact Mass
494.029192
SMILES
C1=CC=C(C=C1)C2=CSC(=C2)[S+](C3=CC=CC=C3)C4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C24H19S2.CHF3O3S/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)/q+1;/p-1
InChIKey
WEYUQUMMYNRIPP-UHFFFAOYSA-M
Synonyms
(4-Phenylthiophenyl)diphenylsulfonium triflate
RefChem:403102
625-163-0
Diphenyl[4-(phenylthio)phenyl]sulphonium triflate
Diphenyl(4-(phenylthio)phenyl)sulfonium trifluoromethanesulfonate
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
120.55
TPSA
57.2
LogP / Solubility
WLOGP
6.56
MLOGP
5.81
XLogP3
6.56
Consensus LogP
6.31
Log S (ESOL)
-7.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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