Benzenesulfonic acid, 4-methyl-3,5-dinitro-
TL;DR: Benzenesulfonic acid, 4-methyl-3,5-dinitro- (CAS 88-90-4) is a chemical compound with molecular formula C7H6N2O7S and molecular weight 261.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-3,5-dinitrobenzenesulfonic acid
Also Known As: 2,6-Dinitrotoluene-4-sulfonic acid, 4-methyl-3,5-dinitrobenzenesulfonic acid, 3,5-Dinitro-p-toluenesulfonic acid, 2,6-dinitro-p-toluensulfonsyre, 2,6-Dinitro-p-toluenesulphonic acid
| Molecular Formula | C7H6N2O7S |
|---|---|
| Molecular Weight | 261.99 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 261.98956 |
| Heavy Atoms | 17 |
| Complexity | 393.0 |
Chemical Identifiers
| CAS Number | 88-90-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-] |
| InChIKey | SWBCSBNHMVLMKP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenesulfonic acid, 4-methyl-3,5-dinitro- (CAS 88-90-4), with molecular formula C7H6N2O7S and molecular weight 261.99 g/mol. IUPAC: 4-methyl-3,5-dinitrobenzenesulfonic acid.
Chemical Property Profile of Benzenesulfonic acid, 4-methyl-3,5-dinitro-
Property Insights of Benzenesulfonic acid, 4-methyl-3,5-dinitro-
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenesulfonic acid, 4-methyl-3,5-dinitro-. The TPSA of 154.0 Ų indicates high polarity, suggesting Benzenesulfonic acid, 4-methyl-3,5-dinitro- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzenesulfonic acid, 4-methyl-3,5-dinitro- has 1 hydrogen bond donor(s) and 7 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 Benzenesulfonic acid, 4-methyl-3,5-dinitro-?
The CAS number of Benzenesulfonic acid, 4-methyl-3,5-dinitro- is 88-90-4.
What is the molecular formula of Benzenesulfonic acid, 4-methyl-3,5-dinitro-?
The molecular formula of Benzenesulfonic acid, 4-methyl-3,5-dinitro- is C7H6N2O7S.
What is the molecular weight of Benzenesulfonic acid, 4-methyl-3,5-dinitro-?
The molecular weight of Benzenesulfonic acid, 4-methyl-3,5-dinitro- is 261.99 g/mol.
Where can I buy Benzenesulfonic acid, 4-methyl-3,5-dinitro-?
You can request a quote for Benzenesulfonic acid, 4-methyl-3,5-dinitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenesulfonic acid, 4-methyl-3,5-dinitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzenesulfonic acid, 4-methyl-3,5-dinitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.