RefChem:118667
TL;DR: RefChem:118667 (CAS 20904-74-9) is a chemical compound with molecular formula C27H30Cl2N2O6S4 and molecular weight 676.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
Also Known As: 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate, Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, 4-[(2Z)-5-chloro-2-[(2Z)-2-[[5-chloro-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate, Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt
| Molecular Formula | C27H30Cl2N2O6S4 |
|---|---|
| Molecular Weight | 676.04 g/mol |
| LogP | 7.0 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Exact Mass | 676.0364 |
| Heavy Atoms | 41 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 20904-74-9 |
|---|---|
| SMILES | CCC(=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 | MBCYYQMJNFIFQX-UHFFFAOYSA-N |
Product Overview
RefChem:118667 (CAS 20904-74-9), with molecular formula C27H30Cl2N2O6S4 and molecular weight 676.04 g/mol. IUPAC: 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.
Chemical Property Profile of RefChem:118667
Property Insights of RefChem:118667
The XLogP value of 7.0 indicates that RefChem:118667 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 189.0 Ų indicates high polarity, suggesting RefChem:118667 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118667 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:118667?
The CAS number of RefChem:118667 is 20904-74-9.
What is the molecular formula of RefChem:118667?
The molecular formula of RefChem:118667 is C27H30Cl2N2O6S4.
What is the molecular weight of RefChem:118667?
The molecular weight of RefChem:118667 is 676.04 g/mol.
Where can I buy RefChem:118667?
You can request a quote for RefChem:118667 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118667?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118667 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.