3,4,5-Trimethylbenzenesulfonic acid
TL;DR: 3,4,5-Trimethylbenzenesulfonic acid (CAS 85598-34-1) is a chemical compound with molecular formula C9H12O3S and molecular weight 200.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,5-trimethylbenzenesulfonic acid
Also Known As: 3,4,5-trimethylbenzenesulfonic acid, 3,4,5-Trimethyl-benzolsulfonsaeure, 3,4,5-Trimethylbenzene-1-sulfonic acid
| Molecular Formula | C9H12O3S |
|---|---|
| Molecular Weight | 200.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 62.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 200.05072 |
| Heavy Atoms | 13 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 85598-34-1 |
|---|---|
| SMILES | CC1=CC(=CC(=C1C)C)S(=O)(=O)O |
| InChIKey | ZXMVADQFVQWPEI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trimethylbenzenesulfonic acid (CAS 85598-34-1), with molecular formula C9H12O3S and molecular weight 200.05 g/mol. IUPAC: 3,4,5-trimethylbenzenesulfonic acid.
Chemical Property Profile of 3,4,5-Trimethylbenzenesulfonic acid
Property Insights of 3,4,5-Trimethylbenzenesulfonic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5-Trimethylbenzenesulfonic acid. The TPSA of 62.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5-Trimethylbenzenesulfonic acid. Following Lipinski's Rule of Five, 3,4,5-Trimethylbenzenesulfonic acid has 1 hydrogen bond donor(s) and 3 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 3,4,5-Trimethylbenzenesulfonic acid?
The CAS number of 3,4,5-Trimethylbenzenesulfonic acid is 85598-34-1.
What is the molecular formula of 3,4,5-Trimethylbenzenesulfonic acid?
The molecular formula of 3,4,5-Trimethylbenzenesulfonic acid is C9H12O3S.
What is the molecular weight of 3,4,5-Trimethylbenzenesulfonic acid?
The molecular weight of 3,4,5-Trimethylbenzenesulfonic acid is 200.05 g/mol.
Where can I buy 3,4,5-Trimethylbenzenesulfonic acid?
You can request a quote for 3,4,5-Trimethylbenzenesulfonic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-Trimethylbenzenesulfonic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethylbenzenesulfonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.