4-(Methylsulphonyl)-3-nitrobenzoic acid
TL;DR: 4-(Methylsulphonyl)-3-nitrobenzoic acid (CAS 81029-08-5) is a chemical compound with molecular formula C8H7NO6S and molecular weight 245.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylsulfonyl-3-nitrobenzoic acid
Also Known As: 4-Methanesulfonyl-3-nitro-benzoic acid, 4-methylsulfonyl-3-nitrobenzoic acid, 4-(methylsulfonyl)-3-nitrobenzoic acid, 4-methanesulfonyl-3-nitrobenzoic acid, 4-methylsulfonyl-3-nitro-benzoic acid
| Molecular Formula | C8H7NO6S |
|---|---|
| Molecular Weight | 245.00 g/mol |
| LogP | 0.6965 |
| Topological Polar Surface Area | 114.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 244.9994 |
| Heavy Atoms | 16 |
| Complexity | 561.8913 |
Chemical Identifiers
| CAS Number | 81029-08-5 |
|---|---|
| SMILES | CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-] |
Product Overview
4-(Methylsulphonyl)-3-nitrobenzoic acid (CAS 81029-08-5), with molecular formula C8H7NO6S and molecular weight 245.00 g/mol. IUPAC: 4-methylsulfonyl-3-nitrobenzoic acid.
Chemical Property Profile of 4-(Methylsulphonyl)-3-nitrobenzoic acid
Property Insights of 4-(Methylsulphonyl)-3-nitrobenzoic acid
The XLogP value of 0.6965 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Methylsulphonyl)-3-nitrobenzoic acid. The TPSA of 114.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Methylsulphonyl)-3-nitrobenzoic acid. Following Lipinski's Rule of Five, 4-(Methylsulphonyl)-3-nitrobenzoic acid has 1 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 4-(Methylsulphonyl)-3-nitrobenzoic acid?
The CAS number of 4-(Methylsulphonyl)-3-nitrobenzoic acid is 81029-08-5.
What is the molecular formula of 4-(Methylsulphonyl)-3-nitrobenzoic acid?
The molecular formula of 4-(Methylsulphonyl)-3-nitrobenzoic acid is C8H7NO6S.
What is the molecular weight of 4-(Methylsulphonyl)-3-nitrobenzoic acid?
The molecular weight of 4-(Methylsulphonyl)-3-nitrobenzoic acid is 245.00 g/mol.
Where can I buy 4-(Methylsulphonyl)-3-nitrobenzoic acid?
You can request a quote for 4-(Methylsulphonyl)-3-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Methylsulphonyl)-3-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Methylsulphonyl)-3-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.