About (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate (PubChem CID 157179404) has the molecular formula C34H39IO8S2
and a molecular weight of 766.72 g/mol. Its IUPAC name is (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate |
|---|
| PubChem CID | 157179404 |
|---|
| Molecular Formula | C34H39IO8S2 |
|---|
| Molecular Weight | 766.72 g/mol |
|---|
| Exact Mass | 766.11 |
|---|
| IUPAC Name | (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate |
|---|
| SMILES | COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1 |
|---|
| InChI | InChI=1S/C17H19IO4S.C17H20O4S/c1-11(2)14-9-17(21-4)15(18)10-16(14)22-23(19,20)13-7-5-12(3)6-8-13;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15/h5-11H,1-4H3;5-12H,1-4H3 |
|---|
| InChIKey | AOJVUSVIHZOFFW-UHFFFAOYSA-N |
|---|
| XLogP | 8.39 |
|---|
| TPSA | 105.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 766.72 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate 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 (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate (CID 157179404) is (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate is COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1.
What is the InChIKey of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The InChIKey is AOJVUSVIHZOFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO4S.C17H20O4S/c1-11(2)14-9-17(21-4)15(18)10-16(14)22-23(19,20)13-7-5-12(3)6-8-13;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15/h5-11H,1-4H3;5-12H,1-4H3.
What are the key properties of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate has a molecular weight of 766.72 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 157179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).