5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
TL;DR: 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one (CAS 417701-01-0) is a chemical compound with molecular formula C13H7NO5S and molecular weight 289.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
Also Known As: 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one, 5-Hydroxy-7-(4-nitro-phenyl)-benzo[1,3]oxathiol-2-one, 5-hydroxy-7-(4-nitrophenyl)benzo[d][1,3]oxathiol-2-one, 7-(4-nitrophenyl)-5-oxidanyl-1,3-benzoxathiol-2-one, 5-HYDROXY-7-(4-NITROPHENYL)-2H-1,3-BENZOXATHIOL-2-ONE
| Molecular Formula | C13H7NO5S |
|---|---|
| Molecular Weight | 289.00 g/mol |
| LogP | 3.1353 |
| Topological Polar Surface Area | 93.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 289.0045 |
| Heavy Atoms | 20 |
| Complexity | 862.59406 |
Chemical Identifiers
| CAS Number | 417701-01-0 |
|---|---|
| SMILES | C1=CC(=CC=C1C2=C3C(=CC(=C2)O)SC(=O)O3)[N+](=O)[O-] |
Product Overview
5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one (CAS 417701-01-0), with molecular formula C13H7NO5S and molecular weight 289.00 g/mol. IUPAC: 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one.
Chemical Property Profile of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
Property Insights of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
The XLogP value of 3.1353 indicates that 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one. Following Lipinski's Rule of Five, 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one has 1 hydrogen bond donor(s) and 6 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 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The CAS number of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is 417701-01-0.
What is the molecular formula of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The molecular formula of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is C13H7NO5S.
What is the molecular weight of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The molecular weight of 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is 289.00 g/mol.
Where can I buy 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
You can request a quote for 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
Yes, KEHONG BIO provides custom synthesis services for 5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.