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CAS 121239-74-5 4-OCTYLOXYDIPHENYLIODONIUMHEXAFLUOROANTIMONATE molecular structure lightbox
CAS RN: 121239-74-5

4-OCTYLOXYDIPHENYLIODONIUMHEXAFLUOROANTIMONATE

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250208 100g Out of stock Inquiry
Batchno.20250718 1g Out of stock Inquiry
Batchno.20251013 25g Out of stock Inquiry
Batchno.20260222 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS121239-74-5
  • Purity/Analytical Methods: >99.0%
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121239-74-5 / (4-octoxyphenyl)-phenyliodanium

Iodonium, [4-(octyloxy)phenyl]phenyl- | (4-(Octyloxy)phenyl)(phenyl)iodonium | (4-octoxyphenyl)-phenyliodanium

Standard CAS: 121239-74-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121239-74-5
Multi CAS
Yes
Molecular Formula
C20H26IO+
Molecular Weight
409.300000
Exact Mass
409.102840
SMILES
CCCCCCCCOC1=CC=C(C=C1)[I+]C2=CC=CC=C2
InChI
InChI=1S/C20H26IO/c1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h7-9,11-16H,2-6,10,17H2,1H3/q+1
InChIKey
VQVGJEIVVJBMCV-UHFFFAOYSA-N
Synonyms
Iodonium, [4-(octyloxy)phenyl]phenyl- (4-(Octyloxy)phenyl)(phenyl)iodonium (4-octoxyphenyl)-phenyliodanium 4-OCTYLOXYDIPHENYLIODONIUMHEXAFLUOROANTIMONATE Phenyl 4-octyloxyphenyliodonium

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
89.15
TPSA
9.23

LogP / Solubility

WLOGP
2.55
MLOGP
2.27
XLogP3
7.7
Consensus LogP
4.17
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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