benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
TL;DR: benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt (CAS 53061-07-7) is a chemical compound with molecular formula C12H14ClNO3S2 and molecular weight 319.01038 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
Also Known As: Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt, 5-Chloro-2-methyl-3-(4-sulphonatobutyl)benzothiazolium, Anhydro-5-chloro-2-methyl-3-(4-sulfobutyl)benzothiazolium hydroxide, 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate, 2-METHYL-3-SULFOBUTYL-5-CHLOROBENZOTHIAZOLIUM, INNER SALT
Technical Specifications
| Molecular Formula | C12H14ClNO3S2 |
| Molecular Weight | 319.01038 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 319.01038 Da |
| Heavy Atoms | 19 |
| Complexity | 385.0 |
| SMILES | CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)[O-] |
| InChIKey | PMWSHQYEXQSZEJ-UHFFFAOYSA-N |
Chemical Property Profile of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
Property Insights of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
The XLogP value of 3.0 indicates that benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, 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
What is the CAS number of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt?
The CAS number of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt is 53061-07-7.
What is the molecular formula of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt?
The molecular formula of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt is C12H14ClNO3S2.
What is the molecular weight of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt?
The molecular weight of benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt is 319.01038 g/mol.
Where can I buy benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt?
You can request a quote for benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt?
Yes, CoreyChem provides custom synthesis services for benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.