2-[2-(benzenesulfonyl)ethyl]decanal

C18H28O3S — CID 10496232

IUPAC2-[2-(benzenesulfonyl)ethyl]decanal
SMILESCCCCCCCCC(C=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-2-3-4-5-6-8-11-17(16-19)14-15-22(20,21)18-12-9-7-10-13-18/h7,9-10,12-13,16-17H,2-6,8,11,14-15H2,1H3
InChIKeyIXDIPOCWJHZQRP-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.42
Rot. Bonds12

About 2-[2-(benzenesulfonyl)ethyl]decanal

2-[2-(benzenesulfonyl)ethyl]decanal (PubChem CID 10496232) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]decanal.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]decanal
PubChem CID10496232
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name2-[2-(benzenesulfonyl)ethyl]decanal
SMILESCCCCCCCCC(C=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O3S/c1-2-3-4-5-6-8-11-17(16-19)14-15-22(20,21)18-12-9-7-10-13-18/h7,9-10,12-13,16-17H,2-6,8,11,14-15H2,1H3
InChIKeyIXDIPOCWJHZQRP-UHFFFAOYSA-N
XLogP4.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]decanal?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]decanal (CID 10496232) is 2-[2-(benzenesulfonyl)ethyl]decanal.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]decanal?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]decanal is CCCCCCCCC(C=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]decanal?
The InChIKey is IXDIPOCWJHZQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-2-3-4-5-6-8-11-17(16-19)14-15-22(20,21)18-12-9-7-10-13-18/h7,9-10,12-13,16-17H,2-6,8,11,14-15H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]decanal?
2-[2-(benzenesulfonyl)ethyl]decanal has a molecular weight of 324.49 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]decanal is sourced from PubChem (CID 10496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).