3-硝基苯磺酸苯酯
TL;DR: 3-硝基苯磺酸苯酯 (CAS 41480-04-0) is a chemical compound with molecular formula C12H9NO5S and molecular weight 279.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-硝基苯磺酸苯酯
phenyl 3-nitrobenzenesulfonate
Also Known As: Phenyl 3-nitrobenzenesulfonate, Phenyl m-nitrobenzenesulfonate, Benzenesulfonic acid, 3-nitro-, phenyl ester, phenyl 3-nitrobenzene-1-sulfonate, Benzenesulfonic acid, phenyl ester
| Molecular Formula | C12H9NO5S |
|---|---|
| Molecular Weight | 279.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 97.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 279.02014 |
| Heavy Atoms | 19 |
| Complexity | 405.0 |
Chemical Identifiers
| CAS Number | 41480-04-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-] |
| InChIKey | ISRIIYJVEICKKW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-硝基苯磺酸苯酯 (CAS 41480-04-0), with molecular formula C12H9NO5S and molecular weight 279.02 g/mol. IUPAC: phenyl 3-nitrobenzenesulfonate.
Chemical Property Profile of 3-硝基苯磺酸苯酯
Property Insights of 3-硝基苯磺酸苯酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-硝基苯磺酸苯酯. The TPSA of 97.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-硝基苯磺酸苯酯. Following Lipinski's Rule of Five, 3-硝基苯磺酸苯酯 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 3-硝基苯磺酸苯酯?
The CAS number of 3-硝基苯磺酸苯酯 is 41480-04-0.
What is the molecular formula of 3-硝基苯磺酸苯酯?
The molecular formula of 3-硝基苯磺酸苯酯 is C12H9NO5S.
What is the molecular weight of 3-硝基苯磺酸苯酯?
The molecular weight of 3-硝基苯磺酸苯酯 is 279.02 g/mol.
Where can I buy 3-硝基苯磺酸苯酯?
You can request a quote for 3-硝基苯磺酸苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-硝基苯磺酸苯酯?
Yes, KEHONG BIO provides custom synthesis services for 3-硝基苯磺酸苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.