7-Nitro-2,1-benzoxathiol-3-one
TL;DR: 7-Nitro-2,1-benzoxathiol-3-one (CAS 73406-04-9) is a chemical compound with molecular formula C7H3NO4S and molecular weight 196.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-nitro-2,1-benzoxathiol-3-one
Also Known As: 7-nitro-2,1-benzoxathiol-3-one, 7-Nitro-3H-2,1-benzoxathiol-3-one
| Molecular Formula | C7H3NO4S |
|---|---|
| Molecular Weight | 196.98 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 97.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 196.97827 |
| Heavy Atoms | 13 |
| Complexity | 251.0 |
Chemical Identifiers
| CAS Number | 73406-04-9 |
|---|---|
| SMILES | C1=CC2=C(C(=C1)[N+](=O)[O-])SOC2=O |
| InChIKey | COZZJJYSHPSZGY-UHFFFAOYSA-N |
Product Overview
7-Nitro-2,1-benzoxathiol-3-one (CAS 73406-04-9), with molecular formula C7H3NO4S and molecular weight 196.98 g/mol. IUPAC: 7-nitro-2,1-benzoxathiol-3-one.
Chemical Property Profile of 7-Nitro-2,1-benzoxathiol-3-one
Property Insights of 7-Nitro-2,1-benzoxathiol-3-one
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Nitro-2,1-benzoxathiol-3-one. The TPSA of 97.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Nitro-2,1-benzoxathiol-3-one. Following Lipinski's Rule of Five, 7-Nitro-2,1-benzoxathiol-3-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 7-Nitro-2,1-benzoxathiol-3-one?
The CAS number of 7-Nitro-2,1-benzoxathiol-3-one is 73406-04-9.
What is the molecular formula of 7-Nitro-2,1-benzoxathiol-3-one?
The molecular formula of 7-Nitro-2,1-benzoxathiol-3-one is C7H3NO4S.
What is the molecular weight of 7-Nitro-2,1-benzoxathiol-3-one?
The molecular weight of 7-Nitro-2,1-benzoxathiol-3-one is 196.98 g/mol.
Where can I buy 7-Nitro-2,1-benzoxathiol-3-one?
You can request a quote for 7-Nitro-2,1-benzoxathiol-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Nitro-2,1-benzoxathiol-3-one?
Yes, KEHONG BIO provides custom synthesis services for 7-Nitro-2,1-benzoxathiol-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.