4-Nitrobenzenesulfonic acid
TL;DR: 4-Nitrobenzenesulfonic acid (CAS 138-42-1) is a chemical compound with molecular formula C6H5NO5S and molecular weight 202.98885 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-nitrobenzenesulfonic acid
Also Known As: 4-NITROBENZENESULFONIC ACID, Benzenesulfonic acid, 4-nitro-, p-Nitrobenzenesulfonic acid, 4-Nitrobenzenesulfonate, p-Nitrophenylsulfonic acid
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H5NO5S |
| Molecular Weight | 202.98885 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 202.98885 Da |
| Heavy Atoms | 13 |
| Complexity | 279.0 |
| SMILES | C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O |
| InChIKey | SPXOTSHWBDUUMT-UHFFFAOYSA-N |
Product Description
Applications: 4-Nitrobenzenesulfonic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
4-Nitrobenzenesulfonic acid is a heterocyclic building block identified by CAS number 138-42-1 and the molecular formula C6H5NO5S and a molecular weight of 202.99 g/mol. Synonyms include 4-NITROBENZENESULFONIC ACID and Benzenesulfonic acid, 4-nitro-.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Nitrobenzenesulfonic acid
Property Insights of 4-Nitrobenzenesulfonic acid
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzenesulfonic acid. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzenesulfonic acid. Following Lipinski's Rule of Five, 4-Nitrobenzenesulfonic 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
What is the CAS number of 4-Nitrobenzenesulfonic acid?
The CAS number of 4-Nitrobenzenesulfonic acid is 138-42-1.
What is the molecular formula of 4-Nitrobenzenesulfonic acid?
The molecular formula of 4-Nitrobenzenesulfonic acid is C6H5NO5S.
What is the molecular weight of 4-Nitrobenzenesulfonic acid?
The molecular weight of 4-Nitrobenzenesulfonic acid is 202.98885 g/mol.
What are the applications of 4-Nitrobenzenesulfonic acid?
4-Nitrobenzenesulfonic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item...
Where can I buy 4-Nitrobenzenesulfonic acid?
You can request a quote for 4-Nitrobenzenesulfonic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Nitrobenzenesulfonic acid?
Yes, CoreyChem provides custom synthesis services for 4-Nitrobenzenesulfonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.