4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one

C13H14O4S — CID 10355562

IUPAC4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1OC(=O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c1-2-6-11-12(9-13(14)17-11)18(15,16)10-7-4-3-5-8-10/h2-8,11-12H,9H2,1H3/b6-2+
InChIKeyOLSVJOICGFEYSX-QHHAFSJGSA-N
MW266.32 g/mol
LogP1.72
Rot. Bonds3

About 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one

4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one (PubChem CID 10355562) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
PubChem CID10355562
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1OC(=O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c1-2-6-11-12(9-13(14)17-11)18(15,16)10-7-4-3-5-8-10/h2-8,11-12H,9H2,1H3/b6-2+
InChIKeyOLSVJOICGFEYSX-QHHAFSJGSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one (CID 10355562) is 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one is C/C=C/C1OC(=O)CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one?
The InChIKey is OLSVJOICGFEYSX-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H14O4S/c1-2-6-11-12(9-13(14)17-11)18(15,16)10-7-4-3-5-8-10/h2-8,11-12H,9H2,1H3/b6-2+.
What are the key properties of 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one?
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one is sourced from PubChem (CID 10355562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).