RefChem:118671
TL;DR: RefChem:118671 (CAS 30457-67-1) is a chemical compound with molecular formula C26H28Cl2N2O6S4 and molecular weight 662.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-chloro-2-[3-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
Also Known As: 5-CHLORO-2-[(5-CHLORO-3-(4-SULFOBUTYL)-2(3H)-BENZOTHIAZOLYLIDENE)-2- METHYL- 1-PROPENYL]-3-(4-SULFOBUTYL)- BENZOTHIAZOLIUM HYDROXIDE, INNER SALT, SODIUM SALT, Benzothiazolium, 5-chloro-2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-3-(4-sulfobutyl)-, inner salt, Benzothiazolium, 5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]-2-methyl-1-propenyl]-3-(4-sulfobutyl)-, inner salt, benzothiazolium,5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-2(3h)-benzothiazolylide, Benzothiazolium, 5-chloro-2-(3-(5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-3-(4-sulfobutyl)-, inner salt
| Molecular Formula | C26H28Cl2N2O6S4 |
|---|---|
| Molecular Weight | 662.02 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 662.02075 |
| Heavy Atoms | 40 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 30457-67-1 |
|---|---|
| SMILES | CC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)[O-] |
| InChIKey | YZCQPIXUPCHLBO-UHFFFAOYSA-N |
Product Overview
RefChem:118671 (CAS 30457-67-1), with molecular formula C26H28Cl2N2O6S4 and molecular weight 662.02 g/mol. IUPAC: 4-[5-chloro-2-[3-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.
Chemical Property Profile of RefChem:118671
Property Insights of RefChem:118671
The XLogP value of 6.6 indicates that RefChem:118671 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 189.0 Ų indicates high polarity, suggesting RefChem:118671 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118671 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118671?
The CAS number of RefChem:118671 is 30457-67-1.
What is the molecular formula of RefChem:118671?
The molecular formula of RefChem:118671 is C26H28Cl2N2O6S4.
What is the molecular weight of RefChem:118671?
The molecular weight of RefChem:118671 is 662.02 g/mol.
Where can I buy RefChem:118671?
You can request a quote for RefChem:118671 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118671?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118671 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.