5-(Methylsulfanyl)-2-nitrobenzoic acid
TL;DR: 5-(Methylsulfanyl)-2-nitrobenzoic acid (CAS 68701-32-6) is a chemical compound with molecular formula C8H7NO4S and molecular weight 213.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methylsulfanyl-2-nitrobenzoic acid
Also Known As: 5-(methylthio)-2-nitrobenzoic acid, 5-(methylsulfanyl)-2-nitrobenzoic acid, 5-methylsulfanyl-2-nitrobenzoic acid, 5- -2-NITROBENZOICACID, 5-methylthio-2-nitrobenzoic acid
| Molecular Formula | C8H7NO4S |
|---|---|
| Molecular Weight | 213.01 g/mol |
| LogP | 2.0149 |
| Topological Polar Surface Area | 80.44 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 213.00958 |
| Heavy Atoms | 14 |
| Complexity | 390.9277 |
Chemical Identifiers
| CAS Number | 68701-32-6 |
|---|---|
| SMILES | CSC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O |
Product Overview
5-(Methylsulfanyl)-2-nitrobenzoic acid (CAS 68701-32-6), with molecular formula C8H7NO4S and molecular weight 213.01 g/mol. IUPAC: 5-methylsulfanyl-2-nitrobenzoic acid.
Chemical Property Profile of 5-(Methylsulfanyl)-2-nitrobenzoic acid
Property Insights of 5-(Methylsulfanyl)-2-nitrobenzoic acid
The XLogP value of 2.0149 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(Methylsulfanyl)-2-nitrobenzoic acid. The TPSA of 80.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(Methylsulfanyl)-2-nitrobenzoic acid. Following Lipinski's Rule of Five, 5-(Methylsulfanyl)-2-nitrobenzoic acid has 1 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 5-(Methylsulfanyl)-2-nitrobenzoic acid?
The CAS number of 5-(Methylsulfanyl)-2-nitrobenzoic acid is 68701-32-6.
What is the molecular formula of 5-(Methylsulfanyl)-2-nitrobenzoic acid?
The molecular formula of 5-(Methylsulfanyl)-2-nitrobenzoic acid is C8H7NO4S.
What is the molecular weight of 5-(Methylsulfanyl)-2-nitrobenzoic acid?
The molecular weight of 5-(Methylsulfanyl)-2-nitrobenzoic acid is 213.01 g/mol.
Where can I buy 5-(Methylsulfanyl)-2-nitrobenzoic acid?
You can request a quote for 5-(Methylsulfanyl)-2-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(Methylsulfanyl)-2-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-(Methylsulfanyl)-2-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.