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CAS 1363166-13-5 Thiobis(4,1-phenylene) Bis(2,4-dichlorobenzoate) molecular structure lightbox
CAS RN: 1363166-13-5

Thiobis(4,1-phenylene) Bis(2,4-dichlorobenzoate)

  • Product code: SSC-045228
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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: 1g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1363166-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 2 In Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

1363166-13-5 / [4-[4-(2,4-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,4-dichlorobenzoate

Standard CAS: 1363166-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363166-13-5
Multi CAS
No
Molecular Formula
C26H14Cl4O4S
Molecular Weight
564.300000
Exact Mass
563.933741
SMILES
C1=CC(=CC=C1OC(=O)C2=C(C=C(C=C2)Cl)Cl)SC3=CC=C(C=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H14Cl4O4S/c27-15-1-11-21(23(29)13-15)25(31)33-17-3-7-19(8-4-17)35-20-9-5-18(6-10-20)34-26(32)22-12-2-16(28)14-24(22)30/h1-14H
InChIKey
RDEZOIHVBZVMFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
139.85
TPSA
52.6

LogP / Solubility

WLOGP
8.89
MLOGP
7.87
XLogP3
9.3
Consensus LogP
8.69
Log S (ESOL)
-9.05
Class (ESOL)
Insoluble
Log S (Ali)
-10.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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