1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one

C10H18F2O4S — CID 103147285

IUPAC1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2O4S/c1-2-17(14,15)7-3-4-9(13)5-6-16-8-10(11)12/h10H,2-8H2,1H3
InChIKeyZHZACTOHJKGOSC-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.44
Rot. Bonds10

About 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one

1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one (PubChem CID 103147285) has the molecular formula C10H18F2O4S and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one
PubChem CID103147285
Molecular FormulaC10H18F2O4S
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Name1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2O4S/c1-2-17(14,15)7-3-4-9(13)5-6-16-8-10(11)12/h10H,2-8H2,1H3
InChIKeyZHZACTOHJKGOSC-UHFFFAOYSA-N
XLogP1.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one 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 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one (CID 103147285) is 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one is CCS(=O)(=O)CCCC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one?
The InChIKey is ZHZACTOHJKGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O4S/c1-2-17(14,15)7-3-4-9(13)5-6-16-8-10(11)12/h10H,2-8H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one?
1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-6-ethylsulfonylhexan-3-one is sourced from PubChem (CID 103147285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).