1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

C17H14O3S — CID 11565642

IUPAC1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O3S/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(11-6-14)21(2,19)20/h3-6,8-11H,1-2H3
InChIKeyMVEXLQMDJOVCFZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.63
Rot. Bonds2

About 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11565642) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11565642
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O3S/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(11-6-14)21(2,19)20/h3-6,8-11H,1-2H3
InChIKeyMVEXLQMDJOVCFZ-UHFFFAOYSA-N
XLogP2.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.63
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 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11565642) is 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is MVEXLQMDJOVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(11-6-14)21(2,19)20/h3-6,8-11H,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 298.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11565642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).