Phenyl 2-methyl-5-nitrobenzenesulfonate
TL;DR: Phenyl 2-methyl-5-nitrobenzenesulfonate (CAS 85896-03-3) is a chemical compound with molecular formula C13H11NO5S and molecular weight 293.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
phenyl 2-methyl-5-nitrobenzenesulfonate
Also Known As: phenyl 2-methyl-5-nitrobenzenesulfonate, EINECS 288-780-0, Phenyl 2-methyl-5-nitrobenzenesulphonate, Phenyl 2-methyl-5-nitrobenzene sulfonate, PHENYL 4-NITROTOLUENE-2-SULFONATE
| Molecular Formula | C13H11NO5S |
|---|---|
| Molecular Weight | 293.04 g/mol |
| LogP | 2.67092 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 293.0358 |
| Heavy Atoms | 20 |
| Complexity | 740.61176 |
Chemical Identifiers
| CAS Number | 85896-03-3 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=CC=C2 |
Product Overview
Phenyl 2-methyl-5-nitrobenzenesulfonate (CAS 85896-03-3), with molecular formula C13H11NO5S and molecular weight 293.04 g/mol. IUPAC: phenyl 2-methyl-5-nitrobenzenesulfonate.
Chemical Property Profile of Phenyl 2-methyl-5-nitrobenzenesulfonate
Property Insights of Phenyl 2-methyl-5-nitrobenzenesulfonate
The XLogP value of 2.67092 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenyl 2-methyl-5-nitrobenzenesulfonate. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for Phenyl 2-methyl-5-nitrobenzenesulfonate. Following Lipinski's Rule of Five, Phenyl 2-methyl-5-nitrobenzenesulfonate 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 Phenyl 2-methyl-5-nitrobenzenesulfonate?
The CAS number of Phenyl 2-methyl-5-nitrobenzenesulfonate is 85896-03-3.
What is the molecular formula of Phenyl 2-methyl-5-nitrobenzenesulfonate?
The molecular formula of Phenyl 2-methyl-5-nitrobenzenesulfonate is C13H11NO5S.
What is the molecular weight of Phenyl 2-methyl-5-nitrobenzenesulfonate?
The molecular weight of Phenyl 2-methyl-5-nitrobenzenesulfonate is 293.04 g/mol.
Where can I buy Phenyl 2-methyl-5-nitrobenzenesulfonate?
You can request a quote for Phenyl 2-methyl-5-nitrobenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenyl 2-methyl-5-nitrobenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Phenyl 2-methyl-5-nitrobenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.