CAS RN: 21320-91-2
2-Methoxy-4-nitrobenzenesulfonyl Chloride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-101804
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
21320-91-2 / 2-methoxy-4-nitrobenzenesulfonyl chloride
Basic Information
CAS
21320-91-2
Multi CAS
No
Molecular Formula
C7H6ClNO5S
Molecular Weight
251.640000
Exact Mass
250.965521
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3
InChIKey
QECYXMKYZQXEHM-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
1.7
Consensus LogP
1.53
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
