About [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium
[2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium (PubChem CID 91807283) has the molecular formula C22H33BrF3O6S2+
and a molecular weight of 594.53 g/mol. Its IUPAC name is [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium.
Molecular Properties
| Compound Name | [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium |
|---|
| PubChem CID | 91807283 |
|---|
| Molecular Formula | C22H33BrF3O6S2+ |
|---|
| Molecular Weight | 594.53 g/mol |
|---|
| Exact Mass | 593.08 |
|---|
| IUPAC Name | [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium |
|---|
| SMILES | CS([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCBr)(c1ccc(F)cc1)C1CCCCO1 |
|---|
| InChI | InChI=1S/C22H32BrF3O6S2/c1-33(20-10-6-9-16-30-20,19-13-11-18(24)12-14-19)32-34(28,29)22(25,26)21(27)31-17-8-5-3-2-4-7-15-23/h11-14,20H,2-10,15-17H2,1H3/p+1 |
|---|
| InChIKey | PPNVTAYDXCKEET-UHFFFAOYSA-O |
|---|
| XLogP | 6.36 |
|---|
| TPSA | 82.47 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 594.53 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium 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-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium?
The IUPAC name of [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium (CID 91807283) is [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium is CS([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCBr)(c1ccc(F)cc1)C1CCCCO1.
What is the InChIKey of [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium?
The InChIKey is PPNVTAYDXCKEET-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32BrF3O6S2/c1-33(20-10-6-9-16-30-20,19-13-11-18(24)12-14-19)32-34(28,29)22(25,26)21(27)31-17-8-5-3-2-4-7-15-23/h11-14,20H,2-10,15-17H2,1H3/p+1.
What are the key properties of [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium?
[2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium has a molecular weight of 594.53 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91807283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).