About octylsulfonylmethylbenzene
octylsulfonylmethylbenzene (PubChem CID 4216496) has the molecular formula C15H24O2S
and a molecular weight of 268.42 g/mol. Its IUPAC name is octylsulfonylmethylbenzene.
Molecular Properties
| Compound Name | octylsulfonylmethylbenzene |
|---|
| PubChem CID | 4216496 |
|---|
| Molecular Formula | C15H24O2S |
|---|
| Molecular Weight | 268.42 g/mol |
|---|
| Exact Mass | 268.15 |
|---|
| IUPAC Name | octylsulfonylmethylbenzene |
|---|
| SMILES | CCCCCCCCS(=O)(=O)Cc1ccccc1 |
|---|
| InChI | InChI=1S/C15H24O2S/c1-2-3-4-5-6-10-13-18(16,17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 |
|---|
| InChIKey | RXNDCEOBMNWUKT-UHFFFAOYSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 34.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 18 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 268.42 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze octylsulfonylmethylbenzene 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 octylsulfonylmethylbenzene?
The IUPAC name of octylsulfonylmethylbenzene (CID 4216496) is octylsulfonylmethylbenzene.
What is the SMILES notation for octylsulfonylmethylbenzene?
The canonical SMILES for octylsulfonylmethylbenzene is CCCCCCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of octylsulfonylmethylbenzene?
The InChIKey is RXNDCEOBMNWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-2-3-4-5-6-10-13-18(16,17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3.
What are the key properties of octylsulfonylmethylbenzene?
octylsulfonylmethylbenzene has a molecular weight of 268.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octylsulfonylmethylbenzene is sourced from PubChem (CID 4216496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).