RefChem:79701
TL;DR: RefChem:79701 (CAS 63815-69-0) is a chemical compound with molecular formula C14H17F3N2O3S and molecular weight 350.09 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]butane-1-sulfonate
Also Known As: 1H-Benzimidazolium, 1,2-dimethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt, 2-Methyl-3-sulfobutyl-5-trifluoromethyl-benzimidazolium inner salt, 1,2-Dimethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazolium inner salt, 1H-Benzimidazolium, 1,2-dimethyl-3-(4-sulfobutyl)-5-trifluoromethyl)-, hydroxide, inner salt, 1H-Benzimidazolium,1,2-dimethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt
| Molecular Formula | C14H17F3N2O3S |
|---|---|
| Molecular Weight | 350.09 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 74.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 350.0912 |
| Heavy Atoms | 23 |
| Complexity | 493.0 |
Chemical Identifiers
| CAS Number | 63815-69-0 |
|---|---|
| SMILES | CC1=[N+](C2=C(N1CCCCS(=O)(=O)[O-])C=C(C=C2)C(F)(F)F)C |
| InChIKey | HLCIRQVUJGLUEU-UHFFFAOYSA-N |
Product Overview
RefChem:79701 (CAS 63815-69-0), with molecular formula C14H17F3N2O3S and molecular weight 350.09 g/mol. IUPAC: 4-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate.
Chemical Property Profile of RefChem:79701
Property Insights of RefChem:79701
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:79701. The TPSA of 74.4 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:79701. Following Lipinski's Rule of Five, RefChem:79701 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:79701?
The CAS number of RefChem:79701 is 63815-69-0.
What is the molecular formula of RefChem:79701?
The molecular formula of RefChem:79701 is C14H17F3N2O3S.
What is the molecular weight of RefChem:79701?
The molecular weight of RefChem:79701 is 350.09 g/mol.
Where can I buy RefChem:79701?
You can request a quote for RefChem:79701 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:79701?
Yes, KEHONG BIO provides custom synthesis services for RefChem:79701 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.