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CAS 2133476-51-2 (Difluoromethyl)bis(2,5-dimethylphenyl)sulfonium Tetrafluoroborate molecular structure lightbox
CAS RN: 2133476-51-2

(Difluoromethyl)bis(2,5-dimethylphenyl)sulfonium Tetrafluoroborate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250127 1g In stock Shanghai Inquiry
Batchno.20250524 250mg In stock Shanghai Inquiry
  • Product code: ICTD5630
  • Purity/Analytical Methods: >95.0%(qNMR)
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2133476-51-2 / difluoromethyl-bis(2,5-dimethylphenyl)sulfanium tetrafluoroborate

Standard CAS: 2133476-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2133476-51-2
Multi CAS
No
Molecular Formula
C17H19BF6S
Molecular Weight
380.200000
Exact Mass
380.120471
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C=C1)C)[S+](C2=C(C=CC(=C2)C)C)C(F)F
InChI
InChI=1S/C17H19F2S.BF4/c1-11-5-7-13(3)15(9-11)20(17(18)19)16-10-12(2)6-8-14(16)4;2-1(3,4)5/h5-10,17H,1-4H3;/q+1;-1
InChIKey
PZFHGJCOZXVMNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
91.92
TPSA
1.0000

LogP / Solubility

WLOGP
6.48
MLOGP
5.72
XLogP3
6.48
Consensus LogP
6.23
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
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)
-0.44

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

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