benzothiazolium, 3-ethyl-2-sulfo-, inner salt
TL;DR: benzothiazolium, 3-ethyl-2-sulfo-, inner salt (CAS 50818-84-3) is a chemical compound with molecular formula C9H9NO3S2 and molecular weight 243.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-1,3-benzothiazol-3-ium-2-sulfonate
Also Known As: Benzothiazolium, 3-ethyl-2-sulfo-, inner salt, 3-Ethyl-2-sulphonatobenzothiazolium, 3-ethyl-1,3-benzothiazol-3-ium-2-sulfonate, 3-ethyl-2-benzothiazoliosulfonate, 3-ethylbenzothiazolium 2-sulfonate
| Molecular Formula | C9H9NO3S2 |
|---|---|
| Molecular Weight | 243.00 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 243.00238 |
| Heavy Atoms | 15 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 50818-84-3 |
|---|---|
| SMILES | CC[N+]1=C(SC2=CC=CC=C21)S(=O)(=O)[O-] |
| InChIKey | TXEMEBFCLLLUKO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
benzothiazolium, 3-ethyl-2-sulfo-, inner salt (CAS 50818-84-3), with molecular formula C9H9NO3S2 and molecular weight 243.00 g/mol. IUPAC: 3-ethyl-1,3-benzothiazol-3-ium-2-sulfonate.
Chemical Property Profile of benzothiazolium, 3-ethyl-2-sulfo-, inner salt
Property Insights of benzothiazolium, 3-ethyl-2-sulfo-, inner salt
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzothiazolium, 3-ethyl-2-sulfo-, inner salt. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 3-ethyl-2-sulfo-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 3-ethyl-2-sulfo-, inner salt has 0 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 benzothiazolium, 3-ethyl-2-sulfo-, inner salt?
The CAS number of benzothiazolium, 3-ethyl-2-sulfo-, inner salt is 50818-84-3.
What is the molecular formula of benzothiazolium, 3-ethyl-2-sulfo-, inner salt?
The molecular formula of benzothiazolium, 3-ethyl-2-sulfo-, inner salt is C9H9NO3S2.
What is the molecular weight of benzothiazolium, 3-ethyl-2-sulfo-, inner salt?
The molecular weight of benzothiazolium, 3-ethyl-2-sulfo-, inner salt is 243.00 g/mol.
Where can I buy benzothiazolium, 3-ethyl-2-sulfo-, inner salt?
You can request a quote for benzothiazolium, 3-ethyl-2-sulfo-, inner salt directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzothiazolium, 3-ethyl-2-sulfo-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 3-ethyl-2-sulfo-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.