![4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate structure](/static/products/3316/331657-87-5.webp)
4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate
TL;DR: 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate (CAS 331657-87-5) is a chemical compound with molecular formula C16H17NO3S2 and molecular weight 335.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate
Also Known As: BAS 00263186, 4-(2-methylbenzo[e]benzothiazolyl)butane-2-sulfonic acid, 4-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate, 4-(2-methylnaphtho[1,2-d][1,3]thiazol-1-ium-1-yl)butane-2-sulfonate, 4-(2-methylnaphtho[1,2-d]thiazol-1-ium-1-yl)butane-2-sulfonate
| Molecular Formula | C16H17NO3S2 |
|---|---|
| Molecular Weight | 335.06 g/mol |
| LogP | 2.97422 |
| Topological Polar Surface Area | 61.08 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 335.06497 |
| Heavy Atoms | 22 |
| Complexity | 944.5845 |
Chemical Identifiers
| CAS Number | 331657-87-5 |
|---|---|
| SMILES | CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCC(C)S(=O)(=O)[O-] |
Product Overview
4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate (CAS 331657-87-5), with molecular formula C16H17NO3S2 and molecular weight 335.06 g/mol. IUPAC: 4-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate.
Chemical Property Profile of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate
Property Insights of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate
The XLogP value of 2.97422 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate. The TPSA of 61.08 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate. Following Lipinski's Rule of Five, 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate 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 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate?
The CAS number of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate is 331657-87-5.
What is the molecular formula of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate?
The molecular formula of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate is C16H17NO3S2.
What is the molecular weight of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate?
The molecular weight of 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate is 335.06 g/mol.
Where can I buy 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate?
You can request a quote for 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)butane-2-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.