3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one

C16H12O3S — CID 11231439

IUPAC3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3S/c1-20(18,19)15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3
InChIKeyOIHHELVXIPDXIK-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.32
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one

3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one (PubChem CID 11231439) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one
PubChem CID11231439
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3S/c1-20(18,19)15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3
InChIKeyOIHHELVXIPDXIK-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one (CID 11231439) is 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one?
The InChIKey is OIHHELVXIPDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-20(18,19)15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one?
3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one has a molecular weight of 284.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 11231439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).