3-(Chlorosulfonyl)-4-ethylbenzoic acid
TL;DR: 3-(Chlorosulfonyl)-4-ethylbenzoic acid (CAS 500596-03-2) is a chemical compound with molecular formula C9H9ClO4S and molecular weight 247.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorosulfonyl-4-ethylbenzoic acid
Also Known As: 3-(chlorosulfonyl)-4-ethylbenzoic acid, 3-chlorosulfonyl-4-ethylbenzoic acid, 3-(chlorosulfonyl)-4-ethylbenzoicacid, 3-chlorosulfonyl-4-ethyl-benzoic acid, 4-Ethyl-3-(chlorosulfonyl)benzoic acid
| Molecular Formula | C9H9ClO4S |
|---|---|
| Molecular Weight | 247.99 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 79.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.99101 |
| Heavy Atoms | 15 |
| Complexity | 333.0 |
Chemical Identifiers
| CAS Number | 500596-03-2 |
|---|---|
| SMILES | CCC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl |
| InChIKey | SKNKEPXGRHVXFL-UHFFFAOYSA-N |
Product Overview
3-(Chlorosulfonyl)-4-ethylbenzoic acid (CAS 500596-03-2), with molecular formula C9H9ClO4S and molecular weight 247.99 g/mol. IUPAC: 3-chlorosulfonyl-4-ethylbenzoic acid.
Chemical Property Profile of 3-(Chlorosulfonyl)-4-ethylbenzoic acid
Property Insights of 3-(Chlorosulfonyl)-4-ethylbenzoic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Chlorosulfonyl)-4-ethylbenzoic acid. The TPSA of 79.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Chlorosulfonyl)-4-ethylbenzoic acid. Following Lipinski's Rule of Five, 3-(Chlorosulfonyl)-4-ethylbenzoic 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 3-(Chlorosulfonyl)-4-ethylbenzoic acid?
The CAS number of 3-(Chlorosulfonyl)-4-ethylbenzoic acid is 500596-03-2.
What is the molecular formula of 3-(Chlorosulfonyl)-4-ethylbenzoic acid?
The molecular formula of 3-(Chlorosulfonyl)-4-ethylbenzoic acid is C9H9ClO4S.
What is the molecular weight of 3-(Chlorosulfonyl)-4-ethylbenzoic acid?
The molecular weight of 3-(Chlorosulfonyl)-4-ethylbenzoic acid is 247.99 g/mol.
Where can I buy 3-(Chlorosulfonyl)-4-ethylbenzoic acid?
You can request a quote for 3-(Chlorosulfonyl)-4-ethylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Chlorosulfonyl)-4-ethylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Chlorosulfonyl)-4-ethylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.