![2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid structure](/static/products/6694/66949-29-9.webp)
2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid
TL;DR: 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid (CAS 66949-29-9) is a chemical compound with molecular formula C13H8ClNO4S and molecular weight 308.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid
Also Known As: 2-[(4-chlorophenyl)thio]-5-nitrobenzoic acid, 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid, 2-((4-Chlorophenyl)thio)-5-nitrobenzoic acid, 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid, 2-(4-chlorophenylthio)-5-nitrobenzoic acid
| Molecular Formula | C13H8ClNO4S |
|---|---|
| Molecular Weight | 308.99 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 308.98627 |
| Heavy Atoms | 20 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 66949-29-9 |
|---|---|
| SMILES | C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)Cl |
| InChIKey | BVVJQOLVSLSVQN-UHFFFAOYSA-N |
Product Overview
2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid (CAS 66949-29-9), with molecular formula C13H8ClNO4S and molecular weight 308.99 g/mol. IUPAC: 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid.
Chemical Property Profile of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid
Property Insights of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid
The XLogP value of 4.1 indicates that 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid. Following Lipinski's Rule of Five, 2-[(4-Chlorophenyl)thio]-5-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 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid?
The CAS number of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid is 66949-29-9.
What is the molecular formula of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid?
The molecular formula of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid is C13H8ClNO4S.
What is the molecular weight of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid?
The molecular weight of 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid is 308.99 g/mol.
Where can I buy 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid?
You can request a quote for 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.