5-methylsulfonyloxyhex-3-en-2-yl acetate

C9H16O5S — CID 123401405

IUPAC5-methylsulfonyloxyhex-3-en-2-yl acetate
SMILESCC(=O)OC(C)C=CC(C)OS(C)(=O)=O
InChIInChI=1S/C9H16O5S/c1-7(13-9(3)10)5-6-8(2)14-15(4,11)12/h5-8H,1-4H3
InChIKeyVQFZXUDUPOUUBS-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.86
Rot. Bonds5

About 5-methylsulfonyloxyhex-3-en-2-yl acetate

5-methylsulfonyloxyhex-3-en-2-yl acetate (PubChem CID 123401405) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 5-methylsulfonyloxyhex-3-en-2-yl acetate.

Molecular Properties

Compound Name5-methylsulfonyloxyhex-3-en-2-yl acetate
PubChem CID123401405
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name5-methylsulfonyloxyhex-3-en-2-yl acetate
SMILESCC(=O)OC(C)C=CC(C)OS(C)(=O)=O
InChIInChI=1S/C9H16O5S/c1-7(13-9(3)10)5-6-8(2)14-15(4,11)12/h5-8H,1-4H3
InChIKeyVQFZXUDUPOUUBS-UHFFFAOYSA-N
XLogP0.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-methylsulfonyloxyhex-3-en-2-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
CID 42597134
[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
CID 131888386
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(2R)-but-3-en-2-yl] acetate
CID 11378468
1-methylsulfonyloxybutyl acetate
CID 141334009
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
1-methylsulfonyloxypentyl acetate
CID 141334012
4-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl acetate
CID 154478737
[(Z,2R,5S)-5-cyclohexyl-5-trimethylsilylpent-3-en-2-yl] acetate
CID 10779298

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyloxyhex-3-en-2-yl acetate?
The IUPAC name of 5-methylsulfonyloxyhex-3-en-2-yl acetate (CID 123401405) is 5-methylsulfonyloxyhex-3-en-2-yl acetate.
What is the SMILES notation for 5-methylsulfonyloxyhex-3-en-2-yl acetate?
The canonical SMILES for 5-methylsulfonyloxyhex-3-en-2-yl acetate is CC(=O)OC(C)C=CC(C)OS(C)(=O)=O.
What is the InChIKey of 5-methylsulfonyloxyhex-3-en-2-yl acetate?
The InChIKey is VQFZXUDUPOUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-7(13-9(3)10)5-6-8(2)14-15(4,11)12/h5-8H,1-4H3.
What are the key properties of 5-methylsulfonyloxyhex-3-en-2-yl acetate?
5-methylsulfonyloxyhex-3-en-2-yl acetate has a molecular weight of 236.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyloxyhex-3-en-2-yl acetate is sourced from PubChem (CID 123401405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).