Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1623-91-2 / 1-phenoxy-4-(4-phenoxyphenyl)sulfonylbenzene
Basic Information
CAS
1623-91-2
Multi CAS
No
Molecular Formula
C24H18O4S
Molecular Weight
402.500000
Exact Mass
402.092580
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C24H18O4S/c25-29(26,23-15-11-21(12-16-23)27-19-7-3-1-4-8-19)24-17-13-22(14-18-24)28-20-9-5-2-6-10-20/h1-18H
InChIKey
UPGLMYCVFCOYJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
111.37
TPSA
52.6
LogP / Solubility
WLOGP
6.1
MLOGP
5.4
XLogP3
5.5
Consensus LogP
5.67
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
