![CAS 61053-97-2 4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dichlorophenol] S,S-dioxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/61053-97-2.gif)
CAS RN: 61053-97-2
4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dichlorophenol] S,S-dioxide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260518 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS61053-97-2
- Purity/Analytical Methods: >99.0%
61053-97-2 / 2,6-dichloro-4-[4,5,6,7-tetrabromo-3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Basic Information
CAS
61053-97-2
Multi CAS
No
Molecular Formula
C19H6BR4CL4O5S
Molecular Weight
807.700000
Exact Mass
807.535310
InChI
InChI=1S/C19H6Br4Cl4O5S/c20-12-11-18(15(23)14(22)13(12)21)33(30,31)32-19(11,5-1-7(24)16(28)8(25)2-5)6-3-9(26)17(29)10(27)4-6/h1-4,28-29H
InChIKey
MJVQTNLSJHMBJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
141.65
TPSA
83.83
LogP / Solubility
WLOGP
8.77
MLOGP
7.79
XLogP3
8.5
Consensus LogP
8.35
Log S (ESOL)
-10.65
Class (ESOL)
Insoluble
Log S (Ali)
-12.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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