2-(benzenesulfonyl)-1-phenylpent-4-en-1-one

C17H16O3S — CID 10637959

IUPAC2-(benzenesulfonyl)-1-phenylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-9-16(17(18)14-10-5-3-6-11-14)21(19,20)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2
InChIKeyQTSWXISMUUIVGM-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.29
Rot. Bonds6

About 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one

2-(benzenesulfonyl)-1-phenylpent-4-en-1-one (PubChem CID 10637959) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-phenylpent-4-en-1-one
PubChem CID10637959
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(benzenesulfonyl)-1-phenylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-9-16(17(18)14-10-5-3-6-11-14)21(19,20)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2
InChIKeyQTSWXISMUUIVGM-UHFFFAOYSA-N
XLogP3.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one (CID 10637959) is 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one is C=CCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one?
The InChIKey is QTSWXISMUUIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-9-16(17(18)14-10-5-3-6-11-14)21(19,20)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2.
What are the key properties of 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one?
2-(benzenesulfonyl)-1-phenylpent-4-en-1-one has a molecular weight of 300.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-phenylpent-4-en-1-one is sourced from PubChem (CID 10637959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).