2,6-Dinitrophenyl 4-methylbenzenesulfonate
TL;DR: 2,6-Dinitrophenyl 4-methylbenzenesulfonate (CAS 9003-34-3) is a chemical compound with molecular formula C13H10N2O7S and molecular weight 338.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6-dinitrophenyl) 4-methylbenzenesulfonate
Also Known As: 2,6-dinitrophenyl 4-methylbenzenesulfonate, (2,6-dinitrophenyl) 4-methylbenzenesulfonate, 2,6-dinitrophenyl 4-methylbenzene-1-sulfonate, 2-(4-methylphenyl)sulfonyloxy-1,3-dinitro-benzene, 4-Methylbenzenesulfonic acid 2,6-dinitrophenyl ester
| Molecular Formula | C13H10N2O7S |
|---|---|
| Molecular Weight | 338.02 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 338.02087 |
| Heavy Atoms | 23 |
| Complexity | 518.0 |
Chemical Identifiers
| CAS Number | 9003-34-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | PYDFYMHTVORUGG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6-Dinitrophenyl 4-methylbenzenesulfonate (CAS 9003-34-3), with molecular formula C13H10N2O7S and molecular weight 338.02 g/mol. IUPAC: (2,6-dinitrophenyl) 4-methylbenzenesulfonate.
Chemical Property Profile of 2,6-Dinitrophenyl 4-methylbenzenesulfonate
Property Insights of 2,6-Dinitrophenyl 4-methylbenzenesulfonate
The XLogP value of 3.0 indicates that 2,6-Dinitrophenyl 4-methylbenzenesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 143.0 Ų indicates high polarity, suggesting 2,6-Dinitrophenyl 4-methylbenzenesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,6-Dinitrophenyl 4-methylbenzenesulfonate has 0 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 2,6-Dinitrophenyl 4-methylbenzenesulfonate?
The CAS number of 2,6-Dinitrophenyl 4-methylbenzenesulfonate is 9003-34-3.
What is the molecular formula of 2,6-Dinitrophenyl 4-methylbenzenesulfonate?
The molecular formula of 2,6-Dinitrophenyl 4-methylbenzenesulfonate is C13H10N2O7S.
What is the molecular weight of 2,6-Dinitrophenyl 4-methylbenzenesulfonate?
The molecular weight of 2,6-Dinitrophenyl 4-methylbenzenesulfonate is 338.02 g/mol.
Where can I buy 2,6-Dinitrophenyl 4-methylbenzenesulfonate?
You can request a quote for 2,6-Dinitrophenyl 4-methylbenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Dinitrophenyl 4-methylbenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Dinitrophenyl 4-methylbenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.