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CAS 13891-29-7 Triphenylsulfonium p-toluenesulfonate molecular structure lightbox
CAS RN: 13891-29-7

Triphenylsulfonium p-toluenesulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 5g In stock Shanghai Inquiry
  • Product code: SSC-049056
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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 13891-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

13891-29-7 / 4-methylbenzenesulfonate;triphenylsulfanium

Standard CAS: 13891-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13891-29-7
Multi CAS
No
Molecular Formula
C25H22O3S2
Molecular Weight
434.600000
Exact Mass
434.101037
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H15S.C7H8O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-15H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
YXZXRYDYTRYFAF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
120.63
TPSA
57.2

LogP / Solubility

WLOGP
5.68
MLOGP
5.03
XLogP3
5.68
Consensus LogP
5.46
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
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)
-1.34

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
3

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