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CAS 347841-51-4 DIPHENYL-2,4,6-TRIMETHYLPHENYLSULFONIUM P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 347841-51-4

DIPHENYL-2,4,6-TRIMETHYLPHENYLSULFONIUM P-TOLUENESULFONATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS347841-51-4
  • Purity/Analytical Methods: >99.0%
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347841-51-4 / diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate

Standard CAS: 347841-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
347841-51-4
Multi CAS
No
Molecular Formula
C28H28O3S2
Molecular Weight
476.700000
Exact Mass
476.147987
InChI
InChI=1S/C21H21S.C7H8O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
CZSCUCRXCBAAGX-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
134.84
TPSA
57.2

LogP / Solubility

WLOGP
6.61
MLOGP
5.85
XLogP3
6.61
Consensus LogP
6.36
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
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)
-0.94

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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