Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
TL;DR: Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) (CAS 6112-39-6) is a chemical compound with molecular formula C15H15NO3S2 and molecular weight 321.04935 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
Also Known As: 3-Methylbenzothiazolium toluene-4-sulphonate, 3-Methylbenzothiazolium-p-toluene sulfonate, Benzothiazolium, 3-methyl-, salt with 4-methylbenzenesulfonic acid (1:1), 3-Methylbenzenethiazolium 4-methylbenzenesulfonate, 3-methylbenzothiazoliumtoluene-4-sulphonate
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C15H15NO3S2 |
| Molecular Weight | 321.04935 g/mol |
| XLogP | 2.62 |
| Topological Polar Surface Area (TPSA) | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 321.04935 Da |
| Heavy Atoms | 21 |
| Complexity | 319.0 |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=CC=CC=C21 |
| InChIKey | VSLLSCGWLKZXJL-UHFFFAOYSA-M |
Chemical Property Profile of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
Property Insights of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
The XLogP value of 2.62 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1). The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1). Following Lipinski's Rule of Five, Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) 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, 3-methyl-, 4-methylbenzenesulfonate (1:1)?
The CAS number of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) is 6112-39-6.
What is the molecular formula of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular formula of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) is C15H15NO3S2.
What is the molecular weight of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular weight of Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) is 321.04935 g/mol.
Where can I buy Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)?
You can request a quote for Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)?
Yes, CoreyChem provides custom synthesis services for Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.