![CAS 334969-03-8 4-[(1E)-2-[[(4-CHLOROPHENYL)METHYL]SULFONYL]ETHENYL]-BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/334969-03-8.gif)
CAS RN: 334969-03-8
4-[(1E)-2-[[(4-CHLOROPHENYL)METHYL]SULFONYL]ETHENYL]-BENZOIC ACID
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.20250212 | 5mg / 10mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS334969-03-8
- Purity/Analytical Methods: >99.0%
334969-03-8 / 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
Basic Information
CAS
334969-03-8
Multi CAS
Yes
Molecular Formula
C16H13CLO4S
Molecular Weight
336.800000
Exact Mass
336.022308
InChI
InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
InChIKey
KBEKQQJUNVQLDZ-MDZDMXLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.51
TPSA
71.44
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
3.2
Consensus LogP
3.34
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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