5R-0044
TL;DR: 5R-0044 (CAS 672949-39-2) is a chemical compound with molecular formula C20H14F6N2O2S and molecular weight 460.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] 3-(trifluoromethyl)benzoate
Also Known As: 5R-0044, 2,2,2-trifluoro-1-{[(1-phenyl-1H-imidazol-2-yl)sulfanyl]methyl}ethyl 3-(trifluoromethyl)benzenecarboxylate, [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] 3-(trifluoromethyl)benzoate, 1,1,1-trifluoro-3-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]propan-2-yl 3-(trifluoromethyl)benzoate, [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanyl-propan-2-yl] 3-(trifluoromethyl)benzoate
| Molecular Formula | C20H14F6N2O2S |
|---|---|
| Molecular Weight | 460.07 g/mol |
| LogP | 5.7711 |
| Topological Polar Surface Area | 44.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 460.06802 |
| Heavy Atoms | 31 |
| Complexity | 1033.8945 |
Chemical Identifiers
| CAS Number | 672949-39-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C=CN=C2SCC(C(F)(F)F)OC(=O)C3=CC(=CC=C3)C(F)(F)F |
Product Overview
5R-0044 (CAS 672949-39-2), with molecular formula C20H14F6N2O2S and molecular weight 460.07 g/mol. IUPAC: [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] 3-(trifluoromethyl)benzoate.
Chemical Property Profile of 5R-0044
Property Insights of 5R-0044
The XLogP value of 5.7711 indicates that 5R-0044 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.12 Ų, 5R-0044 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5R-0044 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5R-0044?
The CAS number of 5R-0044 is 672949-39-2.
What is the molecular formula of 5R-0044?
The molecular formula of 5R-0044 is C20H14F6N2O2S.
What is the molecular weight of 5R-0044?
The molecular weight of 5R-0044 is 460.07 g/mol.
Where can I buy 5R-0044?
You can request a quote for 5R-0044 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5R-0044?
Yes, KEHONG BIO provides custom synthesis services for 5R-0044 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.