(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one

C17H16O3S — CID 12842176

IUPAC(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-12H,13-14H2/b12-11+
InChIKeyCQOZNHWVUIXCGY-VAWYXSNFSA-N
MW300.38 g/mol
LogP3.13
Rot. Bonds6

About (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one

(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one (PubChem CID 12842176) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
PubChem CID12842176
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-12H,13-14H2/b12-11+
InChIKeyCQOZNHWVUIXCGY-VAWYXSNFSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one?
The IUPAC name of (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one (CID 12842176) is (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one?
The canonical SMILES for (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one is O=C(/C=C/c1ccccc1)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one?
The InChIKey is CQOZNHWVUIXCGY-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H16O3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-12H,13-14H2/b12-11+.
What are the key properties of (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one?
(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one has a molecular weight of 300.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one is sourced from PubChem (CID 12842176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).