![3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate structure](/static/products/554/55425-51-9.png)
3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate
TL;DR: 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate (CAS 55425-51-9) is a chemical compound with molecular formula C13H17NO6S4 and molecular weight 410.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate
Also Known As: Benzothiazolium, 3-(3-sulfopropyl)-2-((3-sulfopropyl)thio)-, inner salt, Benzothiazolium, 3-(3-sulfopropyl)-2-[(3-sulfopropyl)thio]-, inner salt, 3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate, 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate
| Molecular Formula | C13H17NO6S4 |
|---|---|
| Molecular Weight | 410.99 g/mol |
| LogP | 1.4941 |
| Topological Polar Surface Area | 115.45 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 410.99387 |
| Heavy Atoms | 24 |
| Complexity | 903.6849 |
Chemical Identifiers
| CAS Number | 55425-51-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)[N+](=C(S2)SCCCS(=O)(=O)[O-])CCCS(=O)(=O)O |
Product Overview
3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate (CAS 55425-51-9), with molecular formula C13H17NO6S4 and molecular weight 410.99 g/mol. IUPAC: 3-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl]propane-1-sulfonate.
Chemical Property Profile of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate
Property Insights of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate
The XLogP value of 1.4941 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate. The TPSA of 115.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate. Following Lipinski's Rule of Five, 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate has 1 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 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate?
The CAS number of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate is 55425-51-9.
What is the molecular formula of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate?
The molecular formula of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate is C13H17NO6S4.
What is the molecular weight of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate?
The molecular weight of 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate is 410.99 g/mol.
Where can I buy 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate?
You can request a quote for 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-{[3-(3-Sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]sulfanyl}propane-1-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.