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CAS 193345-23-2 di(4-t-butylphenyl)iodonium camphorsulfonate molecular structure lightbox
CAS RN: 193345-23-2

di(4-t-butylphenyl)iodonium camphorsulfonate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS193345-23-2
  • Purity/Analytical Methods: >99.0%
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193345-23-2 / bis(2-tert-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

Standard CAS: 193345-23-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
193345-23-2
Multi CAS
No
Molecular Formula
C30H41IO4S
Molecular Weight
624.600000
Exact Mass
624.177030
SMILES
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C.CC(C)(C)C1=CC=CC=C1[I+]C2=CC=CC=C2C(C)(C)C
InChI
InChI=1S/C20H26I.C10H16O4S/c1-19(2,3)15-11-7-9-13-17(15)21-18-14-10-8-12-16(18)20(4,5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-14H,1-6H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKey
GLZIUPBSZFTZJT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
140.8
TPSA
74.27

LogP / Solubility

WLOGP
3.34
MLOGP
2.99
XLogP3
3.34
Consensus LogP
3.22
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-4.16

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
7.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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