CAS RN: 131717-99-2
BIS(4-TERT-BUTYLPHENYL)IODONIUM P-TOLUEN
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS131717-99-2
- Purity/Analytical Methods: >99.0%
131717-99-2 / bis(4-tert-butylphenyl)iodanium;4-methylbenzenesulfonate
Basic Information
CAS
131717-99-2
Multi CAS
No
Molecular Formula
C27H33IO3S
Molecular Weight
564.500000
Exact Mass
564.119510
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C20H26I.C7H8O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14H,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
UEJFJTOGXLEPIV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
126.82
TPSA
57.2
LogP / Solubility
WLOGP
3.31
MLOGP
2.96
XLogP3
3.31
Consensus LogP
3.19
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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