3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one

C19H18O3S — CID 11716838

IUPAC3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one
SMILESCC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18O3S/c1-14(2)16-7-9-17(10-8-16)19(20)13-6-15-4-11-18(12-5-15)23(3,21)22/h4-5,7-12,14H,1-3H3
InChIKeyFDFDPHXLYVUUEH-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.45
Rot. Bonds3

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

3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one (PubChem CID 11716838) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one
PubChem CID11716838
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one
SMILESCC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18O3S/c1-14(2)16-7-9-17(10-8-16)19(20)13-6-15-4-11-18(12-5-15)23(3,21)22/h4-5,7-12,14H,1-3H3
InChIKeyFDFDPHXLYVUUEH-UHFFFAOYSA-N
XLogP3.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.45
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-(4-propan-2-ylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one (CID 11716838) is 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one is CC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one?
The InChIKey is FDFDPHXLYVUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-14(2)16-7-9-17(10-8-16)19(20)13-6-15-4-11-18(12-5-15)23(3,21)22/h4-5,7-12,14H,1-3H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one?
3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one has a molecular weight of 326.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-(4-propan-2-ylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11716838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).