(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one

C15H12O3S — CID 5355967

IUPAC(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyKPWYLVJFIPLFCW-VAWYXSNFSA-N
MW272.32 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one

(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one (PubChem CID 5355967) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one
PubChem CID5355967
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyKPWYLVJFIPLFCW-VAWYXSNFSA-N
XLogP2.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.86
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)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one (CID 5355967) is (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one is O=C(/C=C/S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one?
The InChIKey is KPWYLVJFIPLFCW-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+.
What are the key properties of (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one?
(E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one has a molecular weight of 272.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5355967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).