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 |
16562-77-9 / sodium 2-oxopropane-1-sulfonate
Basic Information
CAS
16562-77-9
Multi CAS
No
Molecular Formula
C3H5NaO4S
Molecular Weight
160.130000
Exact Mass
159.980624
SMILES
CC(=O)CS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C3H6O4S.Na/c1-3(4)2-8(5,6)7;/h2H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKey
VJKBASZAUBWVDG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
25.25
TPSA
74.27
LogP / Solubility
WLOGP
-3.88
MLOGP
-3.42
XLogP3
-3.88
Consensus LogP
-3.73
Log S (ESOL)
1.74
Class (ESOL)
Highly soluble
Log S (Ali)
1.93
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.28
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.45
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
1.5
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- CAS RN: 16566-88-4
- Product Code: starshine_CAS16566-88-4
- Purity/Analytical method: >99.0%
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