CAS RN: 515-42-4
Sodium Benzenesulfonate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-158357
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: 100g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
515-42-4 / sodium benzenesulfonate
Basic Information
CAS
515-42-4
Multi CAS
Yes
Molecular Formula
C6H5NAO3S
Molecular Weight
180.160000
Exact Mass
179.985709
InChI
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKey
MZSDGDXXBZSFTG-UHFFFAOYSA-M
Physical Properties
Physical Description
Solid; [HSDB] White powder
Appearance
CRYSTALS
NEEDLES OR LEAFLETS FROM WATER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.41
TPSA
57.2
LogP / Solubility
WLOGP
-2.41
MLOGP
-2.12
XLogP3
-2.41
Consensus LogP
-2.31
Log S (ESOL)
0.22
Class (ESOL)
Highly soluble
Log S (Ali)
0.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.05
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)
-5.53
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
