Sodium 4-methyl-3-nitrobenzenesulphonate
TL;DR: Sodium 4-methyl-3-nitrobenzenesulphonate (CAS 51591-66-3) is a chemical compound with molecular formula C7H6NNaO5S and molecular weight 238.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 4-methyl-3-nitrobenzenesulfonate
Also Known As: Sodium 4-methyl-3-nitrobenzenesulphonate, sodium 4-methyl-3-nitrobenzenesulfonate, sodium;4-methyl-3-nitrobenzenesulfonate, Benzenesulfonic acid,4-methyl-3-nitro-, sodium salt (1:1), EINECS 257-306-4
| Molecular Formula | C7H6NNaO5S |
|---|---|
| Molecular Weight | 238.99 g/mol |
| LogP | -2.19 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 238.98643 |
| Heavy Atoms | 15 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 51591-66-3 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+] |
| InChIKey | CFRODQVGSLQPJO-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sodium 4-methyl-3-nitrobenzenesulphonate (CAS 51591-66-3), with molecular formula C7H6NNaO5S and molecular weight 238.99 g/mol. IUPAC: sodium 4-methyl-3-nitrobenzenesulfonate.
Chemical Property Profile of Sodium 4-methyl-3-nitrobenzenesulphonate
Property Insights of Sodium 4-methyl-3-nitrobenzenesulphonate
The XLogP value of -2.19 indicates that Sodium 4-methyl-3-nitrobenzenesulphonate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Sodium 4-methyl-3-nitrobenzenesulphonate. Following Lipinski's Rule of Five, Sodium 4-methyl-3-nitrobenzenesulphonate 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 Sodium 4-methyl-3-nitrobenzenesulphonate?
The CAS number of Sodium 4-methyl-3-nitrobenzenesulphonate is 51591-66-3.
What is the molecular formula of Sodium 4-methyl-3-nitrobenzenesulphonate?
The molecular formula of Sodium 4-methyl-3-nitrobenzenesulphonate is C7H6NNaO5S.
What is the molecular weight of Sodium 4-methyl-3-nitrobenzenesulphonate?
The molecular weight of Sodium 4-methyl-3-nitrobenzenesulphonate is 238.99 g/mol.
Where can I buy Sodium 4-methyl-3-nitrobenzenesulphonate?
You can request a quote for Sodium 4-methyl-3-nitrobenzenesulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sodium 4-methyl-3-nitrobenzenesulphonate?
Yes, KEHONG BIO provides custom synthesis services for Sodium 4-methyl-3-nitrobenzenesulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.