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CAS 146062-15-9 Tri-p-tolylsulfonium Hexafluorophosphate molecular structure lightbox
CAS RN: 146062-15-9

Tri-p-tolylsulfonium Hexafluorophosphate

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3 package records1 with current stock2 grade groups
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Batchno.20251018 250mg In stock Shanghai Inquiry
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  • Product code: ICTT2041
  • Purity/Analytical Methods: >90.0%(HPLC)
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146062-15-9 / tris(4-methylphenyl)sulfanium hexafluorophosphate

Standard CAS: 146062-15-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146062-15-9
Multi CAS
No
Molecular Formula
C21H21F6PS
Molecular Weight
450.400000
Exact Mass
450.100578
SMILES
CC1=CC=C(C=C1)[S+](C2=CC=C(C=C2)C)C3=CC=C(C=C3)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C21H21S.F6P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-7(2,3,4,5)6/h4-15H,1-3H3;/q+1;-1
InChIKey
BIWXKHOYLGAZDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
109.27
TPSA
1.0000

LogP / Solubility

WLOGP
9.09
MLOGP
8.03
XLogP3
9.09
Consensus LogP
8.74
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
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)
0.99

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
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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