5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one

C14H16O4S — CID 14291363

IUPAC5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1OC(=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/h2-8,12-13H,9-10H2,1H3/b6-2+
InChIKeySXJASNNDRHBCTK-QHHAFSJGSA-N
MW280.35 g/mol
LogP2.11
Rot. Bonds3

About 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one

5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 14291363) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
PubChem CID14291363
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1OC(=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/h2-8,12-13H,9-10H2,1H3/b6-2+
InChIKeySXJASNNDRHBCTK-QHHAFSJGSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate
CID 14489796
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one (CID 14291363) is 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one is C/C=C/C1OC(=O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is SXJASNNDRHBCTK-QHHAFSJGSA-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/h2-8,12-13H,9-10H2,1H3/b6-2+.
What are the key properties of 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one?
5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 280.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 14291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).