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: 10g, 100g, 5g, 25g, 500g
- Available purity: >97%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 10g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 4 In Stock | Beijing | Inquiry |
| 25g | >97% | 4 In Stock | Shanghai | Inquiry |
| 500g | >97% | 0 Out of Stock | Shanghai | Inquiry |
22117-85-7 / 2-methoxy-5-sulfamoylbenzoic acid
Basic Information
CAS
22117-85-7
Multi CAS
No
Molecular Formula
C8H9NO5S
Molecular Weight
231.230000
Exact Mass
231.020144
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C8H9NO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKey
SQAILWDRVDGLGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.33
TPSA
106.69
LogP / Solubility
WLOGP
0.04
MLOGP
0.04
XLogP3
-0.3
Consensus LogP
-0.07
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
