4-Mesyl-2-nitrotoluene
TL;DR: 4-Mesyl-2-nitrotoluene (CAS 1671-49-4) is a chemical compound with molecular formula C8H9NO4S and molecular weight 215.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-4-methylsulfonyl-2-nitrobenzene
Also Known As: 4-Methylsulfonyl-2-nitrotoluene, 2-Nitro-4-methylsulfonyltoluene, 1-methyl-4-(methylsulfonyl)-2-nitrobenzene, 4-Mesyl-2-nitrotoluene, NMST
| Molecular Formula | C8H9NO4S |
|---|---|
| Molecular Weight | 215.03 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 88.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 215.02522 |
| Heavy Atoms | 14 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 1671-49-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-] |
| InChIKey | OXBDLEXAVKAJFD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Mesyl-2-nitrotoluene (CAS 1671-49-4), with molecular formula C8H9NO4S and molecular weight 215.03 g/mol. IUPAC: 1-methyl-4-methylsulfonyl-2-nitrobenzene.
Chemical Property Profile of 4-Mesyl-2-nitrotoluene
Property Insights of 4-Mesyl-2-nitrotoluene
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Mesyl-2-nitrotoluene. The TPSA of 88.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Mesyl-2-nitrotoluene. Following Lipinski's Rule of Five, 4-Mesyl-2-nitrotoluene has 0 hydrogen bond donor(s) and 4 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 4-Mesyl-2-nitrotoluene?
The CAS number of 4-Mesyl-2-nitrotoluene is 1671-49-4.
What is the molecular formula of 4-Mesyl-2-nitrotoluene?
The molecular formula of 4-Mesyl-2-nitrotoluene is C8H9NO4S.
What is the molecular weight of 4-Mesyl-2-nitrotoluene?
The molecular weight of 4-Mesyl-2-nitrotoluene is 215.03 g/mol.
Where can I buy 4-Mesyl-2-nitrotoluene?
You can request a quote for 4-Mesyl-2-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Mesyl-2-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 4-Mesyl-2-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.