![CAS 952-69-2 Benzoic acid, 3-[(trifluoromethyl)sulfonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/952-69-2.gif)
CAS RN: 952-69-2
Benzoic acid, 3-[(trifluoromethyl)sulfonyl]-
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: SSC-210472
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 | Hong Kong | Inquiry |
952-69-2 / 3-(trifluoromethylsulfonyl)benzoic acid
Basic Information
CAS
952-69-2
Multi CAS
No
Molecular Formula
C8F3H5O4S
Molecular Weight
254.180000
Exact Mass
253.986064
InChI
InChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
BUXMJMHFPYNLAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.64
TPSA
71.44
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
![CAS 953-69-5 4-Phenylbicyclo[2.2.2]octane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/953-69-5.gif)
