![CAS 1638-41-1 PHENOL,2,2′-SULFONYLBIS[3,4,6-TRICHLORO]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638-41-1.gif)
CAS RN: 1638-41-1
PHENOL,2,2′-SULFONYLBIS[3,4,6-TRICHLORO]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250618 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638-41-1
- Purity/Analytical Methods: >99.0%
1638-41-1 / 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol
Basic Information
CAS
1638-41-1
Multi CAS
No
Molecular Formula
C12H4Cl6O4S
Molecular Weight
456.900000
Exact Mass
455.793196
SMILES
C1=C(C(=C(C(=C1Cl)Cl)S(=O)(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
InChI
InChI=1S/C12H4Cl6O4S/c13-3-1-5(15)9(19)11(7(3)17)23(21,22)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
InChIKey
AKUKHICVNCCQHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.73
TPSA
74.6
LogP / Solubility
WLOGP
5.85
MLOGP
5.18
XLogP3
6.9
Consensus LogP
5.98
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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