![4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid structure](/static/products/2021/202191-24-0.webp)
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
TL;DR: 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid (CAS 202191-24-0) is a chemical compound with molecular formula C9H7NO6S and molecular weight 257.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(carboxymethylsulfanyl)-3-nitrobenzoic acid
Also Known As: 4-[(carboxymethyl)sulfanyl]-3-nitrobenzoic acid, 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid, 4-[(carboxymethyl)thio]-3-nitrobenzoic acid, 4-Carboxymethylsulfanyl-3-nitro-benzoic acid, BAS 00245306
| Molecular Formula | C9H7NO6S |
|---|---|
| Molecular Weight | 257.00 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 146.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 256.99942 |
| Heavy Atoms | 17 |
| Complexity | 328.0 |
Chemical Identifiers
| CAS Number | 202191-24-0 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])SCC(=O)O |
| InChIKey | JTCYKOZBAMATGW-UHFFFAOYSA-N |
Product Overview
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid (CAS 202191-24-0), with molecular formula C9H7NO6S and molecular weight 257.00 g/mol. IUPAC: 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid.
Chemical Property Profile of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
Property Insights of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid. The TPSA of 146.0 Ų indicates high polarity, suggesting 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid has 2 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 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid?
The CAS number of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid is 202191-24-0.
What is the molecular formula of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid?
The molecular formula of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid is C9H7NO6S.
What is the molecular weight of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid?
The molecular weight of 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid is 257.00 g/mol.
Where can I buy 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid?
You can request a quote for 4-[(Carboxymethyl)sulfanyl]-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-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.