RefChem:79699
TL;DR: RefChem:79699 (CAS 68959-22-8) is a chemical compound with molecular formula C17H15F3N2O3S and molecular weight 384.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]methyl]benzenesulfonate
Also Known As: 1H-Benzimidazolium, 1,2-dimethyl-3-[(4-sulfophenyl)methyl]-5-(trifluoromethyl)-, inner salt, 1,2-Dimethyl-3-p-sulfobenzyl-5-trifluoromethylbenzimidazolium inner salt, 1H-Benzimidazolium, 1,2-dimethyl-3-((4-sulfophenyl)methyl)-5-(trifluoromethyl)-, inner salt, 4-{[2,3-dimethyl-6-(trifluoromethyl)-1h-3,1-benzimidazol-3-ium-1-yl]methyl}benzenesulfonate, 1,2-Dimethyl-3-p-sulfobenzyl-5-trifluoromethylbenzimidazolium innersalt
| Molecular Formula | C17H15F3N2O3S |
|---|---|
| Molecular Weight | 384.08 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 74.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 384.07556 |
| Heavy Atoms | 26 |
| Complexity | 586.0 |
Chemical Identifiers
| CAS Number | 68959-22-8 |
|---|---|
| SMILES | CC1=[N+](C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)[O-])C=C(C=C2)C(F)(F)F)C |
| InChIKey | KGIXTUWNRFHNHG-UHFFFAOYSA-N |
Product Overview
RefChem:79699 (CAS 68959-22-8), with molecular formula C17H15F3N2O3S and molecular weight 384.08 g/mol. IUPAC: 4-[[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]methyl]benzenesulfonate.
Chemical Property Profile of RefChem:79699
Property Insights of RefChem:79699
The XLogP value of 3.1 indicates that RefChem:79699 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.4 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:79699. Following Lipinski's Rule of Five, RefChem:79699 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 RefChem:79699?
The CAS number of RefChem:79699 is 68959-22-8.
What is the molecular formula of RefChem:79699?
The molecular formula of RefChem:79699 is C17H15F3N2O3S.
What is the molecular weight of RefChem:79699?
The molecular weight of RefChem:79699 is 384.08 g/mol.
Where can I buy RefChem:79699?
You can request a quote for RefChem:79699 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:79699?
Yes, KEHONG BIO provides custom synthesis services for RefChem:79699 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.