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

C17H16O4S — CID 5102825

IUPAC2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one
SMILESCCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-13-16(17(18)14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyVDUZWGNNFSJSTP-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.22
Rot. Bonds6

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

2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one (PubChem CID 5102825) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one
PubChem CID5102825
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one
SMILESCCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-13-16(17(18)14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyVDUZWGNNFSJSTP-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one (CID 5102825) is 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one is CCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one?
The InChIKey is VDUZWGNNFSJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-21-13-16(17(18)14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one?
2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one has a molecular weight of 316.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5102825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).