![CAS 89452-37-9 Bis[4-(diphenylsulfonio)phenyl]sulfide bis(hexafluoroantimonate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89452-37-9.gif)
CAS RN: 89452-37-9
Bis[4-(diphenylsulfonio)phenyl]sulfide bis(hexafluoroantimonate)
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- Product code: starshine_CAS89452-37-9
- Purity/Analytical Methods: >99.0%
89452-37-9 / [4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(hexafluoroantimony(1-))
Basic Information
CAS
89452-37-9
Multi CAS
Yes
Molecular Formula
B2C36F12H28S4
Molecular Weight
1028.300000
Exact Mass
1027.924180
InChI
InChI=1S/C36H28S3.12FH.2Sb/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;;;;;;;;;;;;;;/h1-28H;12*1H;;/q+2;;;;;;;;;;;;;2*+5/p-12
InChIKey
DREXYWKFHDOSNT-UHFFFAOYSA-B
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
36
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
191.9
TPSA
27.3000
LogP / Solubility
WLOGP
14.31
MLOGP
12.69
XLogP3
14.31
Consensus LogP
13.77
Log S (ESOL)
-15.21
Class (ESOL)
Insoluble
Log S (Ali)
-18.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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