![CAS 1886967-73-2 3-methanesulfonylbicyclo[1.1.1]pentane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1886967-73-2.gif)
CAS RN: 1886967-73-2
3-methanesulfonylbicyclo[1.1.1]pentane-1-carboxylic acid
- Product code: SSC-087827
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 |
1886967-73-2 / 3-methylsulfonylbicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
1886967-73-2
Multi CAS
No
Molecular Formula
C7H10O4S
Molecular Weight
190.220000
Exact Mass
190.029980
SMILES
CS(=O)(=O)C12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C7H10O4S/c1-12(10,11)7-2-6(3-7,4-7)5(8)9/h2-4H2,1H3,(H,8,9)
InChIKey
PFNGAFKZCCMDBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.49
TPSA
71.44
LogP / Solubility
WLOGP
0.04
MLOGP
0.03
XLogP3
-0.5
Consensus LogP
-0.14
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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