Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 1 In Stock | Shanghai | Inquiry |
| 1g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
28547-13-9 / 3-(methanesulfonamido)benzoic acid
Basic Information
CAS
28547-13-9
Multi CAS
Yes
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
WLPFXFJXJHAIKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.87
TPSA
83.47
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
1.1
Consensus LogP
0.84
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
