1-hexylsulfonylpropan-2-one

C9H18O3S — CID 522857

IUPAC1-hexylsulfonylpropan-2-one
SMILESCCCCCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C9H18O3S/c1-3-4-5-6-7-13(11,12)8-9(2)10/h3-8H2,1-2H3
InChIKeyFIMACEIKKPQUFZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.57
Rot. Bonds7

About 1-hexylsulfonylpropan-2-one

1-hexylsulfonylpropan-2-one (PubChem CID 522857) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-hexylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-hexylsulfonylpropan-2-one
PubChem CID522857
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name1-hexylsulfonylpropan-2-one
SMILESCCCCCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C9H18O3S/c1-3-4-5-6-7-13(11,12)8-9(2)10/h3-8H2,1-2H3
InChIKeyFIMACEIKKPQUFZ-UHFFFAOYSA-N
XLogP1.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexylsulfonylpropan-2-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-hexylsulfonylpropan-2-one?
The IUPAC name of 1-hexylsulfonylpropan-2-one (CID 522857) is 1-hexylsulfonylpropan-2-one.
What is the SMILES notation for 1-hexylsulfonylpropan-2-one?
The canonical SMILES for 1-hexylsulfonylpropan-2-one is CCCCCCS(=O)(=O)CC(C)=O.
What is the InChIKey of 1-hexylsulfonylpropan-2-one?
The InChIKey is FIMACEIKKPQUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-4-5-6-7-13(11,12)8-9(2)10/h3-8H2,1-2H3.
What are the key properties of 1-hexylsulfonylpropan-2-one?
1-hexylsulfonylpropan-2-one has a molecular weight of 206.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonylpropan-2-one is sourced from PubChem (CID 522857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).