2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one
TL;DR: 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one (CAS 55211-73-9) is a chemical compound with molecular formula C14H9NO4S and molecular weight 287.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
Also Known As: 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one, 2-(4-nitrophenyl)-3,1-benzoxathiin-4-one, 2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxathiin-4-one, 2-{4-nitrophenyl}-4H-3,1-benzoxathiin-4-one, 2-(4-Nitrophenyl)-4H-benzo[d][1,3]oxathiin-4-one
| Molecular Formula | C14H9NO4S |
|---|---|
| Molecular Weight | 287.03 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 97.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 287.02524 |
| Heavy Atoms | 20 |
| Complexity | 389.0 |
Chemical Identifiers
| CAS Number | 55211-73-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)OC(S2)C3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | JGPYSTGKMNQEJQ-UHFFFAOYSA-N |
Product Overview
2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one (CAS 55211-73-9), with molecular formula C14H9NO4S and molecular weight 287.03 g/mol. IUPAC: 2-(4-nitrophenyl)-3,1-benzoxathiin-4-one.
Chemical Property Profile of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one
Property Insights of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one
The XLogP value of 3.5 indicates that 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one. Following Lipinski's Rule of Five, 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one?
The CAS number of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one is 55211-73-9.
What is the molecular formula of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one?
The molecular formula of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one is C14H9NO4S.
What is the molecular weight of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one?
The molecular weight of 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one is 287.03 g/mol.
Where can I buy 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one?
You can request a quote for 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.