3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

C17H11F3O3S — CID 11508598

IUPAC3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3O3S/c1-24(22,23)15-9-2-12(3-10-15)4-11-16(21)13-5-7-14(8-6-13)17(18,19)20/h2-3,5-10H,1H3
InChIKeyGJFAJGZOLWWKBV-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.34
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 11508598) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
PubChem CID11508598
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F3O3S/c1-24(22,23)15-9-2-12(3-10-15)4-11-16(21)13-5-7-14(8-6-13)17(18,19)20/h2-3,5-10H,1H3
InChIKeyGJFAJGZOLWWKBV-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.34
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-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 11508598) is 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The InChIKey is GJFAJGZOLWWKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-24(22,23)15-9-2-12(3-10-15)4-11-16(21)13-5-7-14(8-6-13)17(18,19)20/h2-3,5-10H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 352.33 g/mol, XLogP of 3.34, 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-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 11508598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).