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CAS 286947-67-9 3-Iodophenylsulfur Pentafluoride molecular structure lightbox
CAS RN: 286947-67-9

3-Iodophenylsulfur Pentafluoride

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Batchno.20250425 1g Out of stock Inquiry
  • Product code: ICTI0694
  • Purity/Analytical Methods: >93.0%(GC)
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286947-67-9 / pentafluoro-(3-iodophenyl)-lambda6-sulfane

Standard CAS: 286947-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
286947-67-9
Multi CAS
No
Molecular Formula
C6H4F5IS
Molecular Weight
330.060000
Exact Mass
329.899860
InChI
InChI=1S/C6H4F5IS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H
InChIKey
OPPXUPGOUVHFHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
50.56
TPSA
1.0000

LogP / Solubility

WLOGP
4.95
MLOGP
4.37
XLogP3
6.6
Consensus LogP
5.31
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22

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
1.5

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