benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt
TL;DR: benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt (CAS 63815-68-9) is a chemical compound with molecular formula C13H14F3NO3S2 and molecular weight 353.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
Also Known As: Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt, Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, hydroxide, inner salt, 2-Methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzothiazolium, 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate, 2-METHYL-3-(4-SULFONATOBUTYL)-5-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOL-3-IUM
| Molecular Formula | C13H14F3NO3S2 |
|---|---|
| Molecular Weight | 353.04 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 353.0367 |
| Heavy Atoms | 22 |
| Complexity | 465.0 |
Chemical Identifiers
| CAS Number | 63815-68-9 |
|---|---|
| SMILES | CC1=[N+](C2=C(S1)C=CC(=C2)C(F)(F)F)CCCCS(=O)(=O)[O-] |
| InChIKey | MLRYMMXVYPVTPC-UHFFFAOYSA-N |
Product Overview
benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt (CAS 63815-68-9), with molecular formula C13H14F3NO3S2 and molecular weight 353.04 g/mol. IUPAC: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.
Chemical Property Profile of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt
Property Insights of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt
The XLogP value of 3.2 indicates that benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, 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, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt has 0 hydrogen bond donor(s) and 7 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, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt?
The CAS number of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt is 63815-68-9.
What is the molecular formula of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt?
The molecular formula of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt is C13H14F3NO3S2.
What is the molecular weight of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt?
The molecular weight of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt is 353.04 g/mol.
Where can I buy benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt?
You can request a quote for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, 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, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.