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: 1g, 5g, 0.25g, 10g, 0.1g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 8
- 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 |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 10g | -- | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 0.1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
22117-79-9 / 4-methoxy-3-nitrobenzenesulfonyl chloride
Basic Information
CAS
22117-79-9
Multi CAS
No
Molecular Formula
C7H6ClNO5S
Molecular Weight
251.640000
Exact Mass
250.965521
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3
InChIKey
PWYNJONRUFAOFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
52.69
TPSA
86.51
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
2.2
Consensus LogP
1.69
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
