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CAS 194999-85-4 BIS(4-TERT-BUTYLPHENL)IODONIUM PERFLUOR& molecular structure lightbox
CAS RN: 194999-85-4

BIS(4-TERT-BUTYLPHENL)IODONIUM PERFLUOR&

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4 package records2 with current stock1 grade group
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Batchno.20260105 1g In stock Inquiry
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  • Product code: starshine_CAS194999-85-4
  • Purity/Analytical Methods: >99.0%
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194999-85-4 / bis(4-tert-butylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

Standard CAS: 194999-85-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
194999-85-4
Multi CAS
No
Molecular Formula
C24H26F9IO3S
Molecular Weight
692.400000
Exact Mass
692.050370
SMILES
CC(C)(C)C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C(C)(C)C.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
InChI
InChI=1S/C20H26I.C4HF9O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-14H,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKey
DJBAOXYQCAKLPH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
118.27
TPSA
57.2

LogP / Solubility

WLOGP
4.37
MLOGP
3.9
XLogP3
4.37
Consensus LogP
4.21
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.84

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
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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