About [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate
[2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate (PubChem CID 58863954) has the molecular formula C31H29F3O6S2
and a molecular weight of 618.70 g/mol. Its IUPAC name is [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate |
|---|
| PubChem CID | 58863954 |
|---|
| Molecular Formula | C31H29F3O6S2 |
|---|
| Molecular Weight | 618.70 g/mol |
|---|
| Exact Mass | 618.14 |
|---|
| IUPAC Name | [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate |
|---|
| SMILES | COc1cc(-c2ccc(SC)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(C(F)(F)F)c1 |
|---|
| InChI | InChI=1S/C31H29F3O6S2/c1-19-6-8-20(9-7-19)18-39-26-15-12-22(16-25(26)31(32,33)34)28-27(37-2)17-24(21-10-13-23(41-4)14-11-21)29(38-3)30(28)40-42(5,35)36/h6-17H,18H2,1-5H3 |
|---|
| InChIKey | VTPZHVWBKZPJIM-UHFFFAOYSA-N |
|---|
| XLogP | 8.00 |
|---|
| TPSA | 71.06 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 618.70 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate?
The IUPAC name of [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate (CID 58863954) is [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate.
What is the SMILES notation for [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate?
The canonical SMILES for [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate is COc1cc(-c2ccc(SC)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate?
The InChIKey is VTPZHVWBKZPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O6S2/c1-19-6-8-20(9-7-19)18-39-26-15-12-22(16-25(26)31(32,33)34)28-27(37-2)17-24(21-10-13-23(41-4)14-11-21)29(38-3)30(28)40-42(5,35)36/h6-17H,18H2,1-5H3.
What are the key properties of [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate?
[2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate has a molecular weight of 618.70 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-6-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-(4-methylsulfanylphenyl)phenyl] methanesulfonate is sourced from PubChem (CID 58863954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).