benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
TL;DR: benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt (CAS 63815-97-4) is a chemical compound with molecular formula C13H17NO4S2 and molecular weight 315.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: Benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt, BAS 00009489, 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate, Benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, hydroxide, inner salt, 6-Methoxy-2,5-dimethyl-3-(3-sulfonatopropyl)benzothiazolium
| Molecular Formula | C13H17NO4S2 |
|---|---|
| Molecular Weight | 315.06 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 315.0599 |
| Heavy Atoms | 20 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 63815-97-4 |
|---|---|
| SMILES | CC1=CC2=C(C=C1OC)SC(=[N+]2CCCS(=O)(=O)[O-])C |
| InChIKey | KUKSDGDMBLTVEW-UHFFFAOYSA-N |
Product Overview
benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt (CAS 63815-97-4), with molecular formula C13H17NO4S2 and molecular weight 315.06 g/mol. IUPAC: 3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
Property Insights of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt has 0 hydrogen bond donor(s) and 5 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, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt?
The CAS number of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt is 63815-97-4.
What is the molecular formula of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt?
The molecular formula of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt is C13H17NO4S2.
What is the molecular weight of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt?
The molecular weight of benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt is 315.06 g/mol.
Where can I buy benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt?
You can request a quote for benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, 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, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 6-methoxy-2,5-dimethyl-3-(3-sulfopropyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.