![CAS 81431-45-0 Acetic acid, [[(4-bromophenyl)methyl]sulfonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81431-45-0.gif)
CAS RN: 81431-45-0
Acetic acid, [[(4-bromophenyl)methyl]sulfonyl]-
- Product code: SSC-189872
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
81431-45-0 / 2-[(4-bromophenyl)methylsulfonyl]acetic acid
Basic Information
CAS
81431-45-0
Multi CAS
No
Molecular Formula
C9H9BRO4S
Molecular Weight
293.140000
Exact Mass
291.940490
InChI
InChI=1S/C9H9BrO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
VMYFZBLZKJJKLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.27
TPSA
71.44
LogP / Solubility
WLOGP
1.45
MLOGP
1.29
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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