4-Nitrothiobenzoic acid
TL;DR: 4-Nitrothiobenzoic acid (CAS 39923-99-4) is a chemical compound with molecular formula C7H5NO3S and molecular weight 183.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitrobenzenecarbothioic S-acid
Also Known As: 4-Nitrothiobenzoic acid, 4-Nitrobenzothioic S-acid, 4-(Nitro)thiobenzoic acid, 4-nitrobenzenecarbothioic Acid, 4-nitrobenzenecarbothioic S-acid
| Molecular Formula | C7H5NO3S |
|---|---|
| Molecular Weight | 183.00 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 63.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 182.99901 |
| Heavy Atoms | 12 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 39923-99-4 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)S)[N+](=O)[O-] |
| InChIKey | FPRSKHDBFYFDHU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrothiobenzoic acid (CAS 39923-99-4), with molecular formula C7H5NO3S and molecular weight 183.00 g/mol. IUPAC: 4-nitrobenzenecarbothioic S-acid.
Chemical Property Profile of 4-Nitrothiobenzoic acid
Property Insights of 4-Nitrothiobenzoic acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrothiobenzoic acid. The TPSA of 63.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrothiobenzoic acid. Following Lipinski's Rule of Five, 4-Nitrothiobenzoic 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 4-Nitrothiobenzoic acid?
The CAS number of 4-Nitrothiobenzoic acid is 39923-99-4.
What is the molecular formula of 4-Nitrothiobenzoic acid?
The molecular formula of 4-Nitrothiobenzoic acid is C7H5NO3S.
What is the molecular weight of 4-Nitrothiobenzoic acid?
The molecular weight of 4-Nitrothiobenzoic acid is 183.00 g/mol.
Where can I buy 4-Nitrothiobenzoic acid?
You can request a quote for 4-Nitrothiobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrothiobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrothiobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.