4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C17H23NO4S — CID 71608489

IUPAC4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCCCCC/C=C/C1COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-3-4-5-6-7-8-15-13-22-17(19)18(15)23(20,21)16-11-9-14(2)10-12-16/h7-12,15H,3-6,13H2,1-2H3/b8-7+
InChIKeyRJMWGPXOWLYKTQ-BQYQJAHWSA-N
MW337.44 g/mol
LogP3.64
Rot. Bonds7

About 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 71608489) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID71608489
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCCCCC/C=C/C1COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-3-4-5-6-7-8-15-13-22-17(19)18(15)23(20,21)16-11-9-14(2)10-12-16/h7-12,15H,3-6,13H2,1-2H3/b8-7+
InChIKeyRJMWGPXOWLYKTQ-BQYQJAHWSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 71608489) is 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is CCCCC/C=C/C1COC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is RJMWGPXOWLYKTQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-4-5-6-7-8-15-13-22-17(19)18(15)23(20,21)16-11-9-14(2)10-12-16/h7-12,15H,3-6,13H2,1-2H3/b8-7+.
What are the key properties of 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 337.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hept-1-enyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71608489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).