5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one

C14H16O4S — CID 134982669

IUPAC5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one
SMILESC=CCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2
InChIKeyIZILWDSUNRRWMG-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.11
Rot. Bonds4

About 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one

5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one (PubChem CID 134982669) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one
PubChem CID134982669
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one
SMILESC=CCC1OC(=O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2
InChIKeyIZILWDSUNRRWMG-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(benzenesulfonyl)-6-prop-2-enyloxan-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

Related Compounds

cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Methyl 3-(4-fluorophenyl)sulfonyloctanoate
CID 138630561
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
2-(Benzenesulfonyl)-7-hexyloxepan-3-one
CID 11035149
Methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one (CID 134982669) is 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one is C=CCC1OC(=O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one?
The InChIKey is IZILWDSUNRRWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-2-6-12-13(9-10-14(15)18-12)19(16,17)11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2.
What are the key properties of 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one?
5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one has a molecular weight of 280.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-prop-2-enyloxan-2-one is sourced from PubChem (CID 134982669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).