Sodium 4-nitrotoluene-2-sulphonate
TL;DR: Sodium 4-nitrotoluene-2-sulphonate (CAS 5258-64-0) 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 2-methyl-5-nitrobenzenesulfonate
Also Known As: Sodium 4-nitrotoluene-2-sulphonate, sodium 2-methyl-5-nitrobenzenesulfonate, SODIUM 4-NITROTOLUENE-2-SULFONATE, Benzenesulfonic acid, 2-methyl-5-nitro-, sodium salt, sodium,2-methyl-5-nitrobenzenesulfonate
| 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 | 5258-64-0 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+] |
| InChIKey | DAKNGKGXAIKYKW-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sodium 4-nitrotoluene-2-sulphonate (CAS 5258-64-0), with molecular formula C7H6NNaO5S and molecular weight 238.99 g/mol. IUPAC: sodium 2-methyl-5-nitrobenzenesulfonate.
Chemical Property Profile of Sodium 4-nitrotoluene-2-sulphonate
Property Insights of Sodium 4-nitrotoluene-2-sulphonate
The XLogP value of -2.19 indicates that Sodium 4-nitrotoluene-2-sulphonate 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-nitrotoluene-2-sulphonate. Following Lipinski's Rule of Five, Sodium 4-nitrotoluene-2-sulphonate 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-nitrotoluene-2-sulphonate?
The CAS number of Sodium 4-nitrotoluene-2-sulphonate is 5258-64-0.
What is the molecular formula of Sodium 4-nitrotoluene-2-sulphonate?
The molecular formula of Sodium 4-nitrotoluene-2-sulphonate is C7H6NNaO5S.
What is the molecular weight of Sodium 4-nitrotoluene-2-sulphonate?
The molecular weight of Sodium 4-nitrotoluene-2-sulphonate is 238.99 g/mol.
Where can I buy Sodium 4-nitrotoluene-2-sulphonate?
You can request a quote for Sodium 4-nitrotoluene-2-sulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sodium 4-nitrotoluene-2-sulphonate?
Yes, KEHONG BIO provides custom synthesis services for Sodium 4-nitrotoluene-2-sulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.