Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)
TL;DR: Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) (CAS 35059-06-4) is a chemical compound with molecular formula C16H16N2O5S2 and molecular weight 380.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
Also Known As: Benzothiazolium, 2,3-dimethyl-6-nitro-, p-toluenesulfonate, Benzothiazolium, 2,3-dimethyl-6-nitro-, salt with 4-methylbenzenesulfonic acid (1:1), 2,3-Dimethyl-6-nitrobenzothiazolium p-toluenesulphonate, 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate, 2,3-dimethyl-6-nitrobenzothiazoliump-toluenesulphonate
| Molecular Formula | C16H16N2O5S2 |
|---|---|
| Molecular Weight | 380.05 g/mol |
| LogP | 2.84154 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 380.05005 |
| Heavy Atoms | 25 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 35059-06-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(S1)C=C(C=C2)[N+](=O)[O-])C |
| InChIKey | QHVZYSIEYHLOJN-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) (CAS 35059-06-4), with molecular formula C16H16N2O5S2 and molecular weight 380.05 g/mol. IUPAC: 2,3-dimethyl-6-nitro-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.
Chemical Property Profile of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)
Property Insights of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)
The XLogP value of 2.84154 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1). The TPSA of 144.0 Ų indicates high polarity, suggesting Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) has 0 hydrogen bond donor(s) and 6 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, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)?
The CAS number of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) is 35059-06-4.
What is the molecular formula of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)?
The molecular formula of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) is C16H16N2O5S2.
What is the molecular weight of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)?
The molecular weight of Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) is 380.05 g/mol.
Where can I buy Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)?
You can request a quote for Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 2,3-dimethyl-6-nitro-, 4-methylbenzenesulfonate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.