benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt
TL;DR: benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt (CAS 53622-16-5) is a chemical compound with molecular formula C12H14ClNO3S2 and molecular weight 319.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
Also Known As: Benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt, 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate, 5-Chloro-2-methyl-3-(3-sulfonatobutyl)benzothiazol-3-ium, Benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, hydroxide, inner salt, 5-CHLORO-2-METHYL-3-(3-SULFONATOBUTYL)-1,3-BENZOTHIAZOL-3-IUM
| Molecular Formula | C12H14ClNO3S2 |
|---|---|
| Molecular Weight | 319.01 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.01038 |
| Heavy Atoms | 19 |
| Complexity | 398.0 |
Chemical Identifiers
| CAS Number | 53622-16-5 |
|---|---|
| SMILES | CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)[O-] |
| InChIKey | GYFXFESFXMVNFI-UHFFFAOYSA-N |
Product Overview
benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt (CAS 53622-16-5), with molecular formula C12H14ClNO3S2 and molecular weight 319.01 g/mol. IUPAC: 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate.
Chemical Property Profile of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt
Property Insights of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt
The XLogP value of 3.1 indicates that benzothiazolium, 5-chloro-2-methyl-3-(3-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-(3-sulfobutyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 5-chloro-2-methyl-3-(3-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
Frequently Asked Questions
What is the CAS number of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt?
The CAS number of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt is 53622-16-5.
What is the molecular formula of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt?
The molecular formula of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt is C12H14ClNO3S2.
What is the molecular weight of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt?
The molecular weight of benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt is 319.01 g/mol.
Where can I buy benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt?
You can request a quote for benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, 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, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.