1-(2-ethoxyethylsulfonyl)propane

C7H16O3S — CID 58729877

IUPAC1-(2-ethoxyethylsulfonyl)propane
SMILESCCCS(=O)(=O)CCOCC
InChIInChI=1S/C7H16O3S/c1-3-6-11(8,9)7-5-10-4-2/h3-7H2,1-2H3
InChIKeyWTYDJAKEFOKNLE-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds6

About 1-(2-ethoxyethylsulfonyl)propane

1-(2-ethoxyethylsulfonyl)propane (PubChem CID 58729877) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)propane.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)propane
PubChem CID58729877
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-(2-ethoxyethylsulfonyl)propane
SMILESCCCS(=O)(=O)CCOCC
InChIInChI=1S/C7H16O3S/c1-3-6-11(8,9)7-5-10-4-2/h3-7H2,1-2H3
InChIKeyWTYDJAKEFOKNLE-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonyl)propane?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)propane (CID 58729877) is 1-(2-ethoxyethylsulfonyl)propane.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)propane?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)propane is CCCS(=O)(=O)CCOCC.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)propane?
The InChIKey is WTYDJAKEFOKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-6-11(8,9)7-5-10-4-2/h3-7H2,1-2H3.
What are the key properties of 1-(2-ethoxyethylsulfonyl)propane?
1-(2-ethoxyethylsulfonyl)propane has a molecular weight of 180.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)propane is sourced from PubChem (CID 58729877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).