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CAS 127820-38-6 Tri-p-tolylsulfonium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 127820-38-6

Tri-p-tolylsulfonium Trifluoromethanesulfonate

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 200mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250404 100mg Out of stock Inquiry
  • Product code: SSC-035227
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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 127820-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

127820-38-6 / trifluoromethanesulfonate;tris(4-methylphenyl)sulfanium

Standard CAS: 127820-38-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127820-38-6
Multi CAS
No
Molecular Formula
C22H21F3O3S2
Molecular Weight
454.500000
Exact Mass
454.088421
SMILES
CC1=CC=C(C=C1)[S+](C2=CC=C(C=C2)C)C3=CC=C(C=C3)C.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C21H21S.CHF3O3S/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;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
ZZJNLOGMYQURDL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
111.45
TPSA
57.2

LogP / Solubility

WLOGP
5.76
MLOGP
5.1
XLogP3
5.76
Consensus LogP
5.54
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
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)
-1.4

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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