1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

C16H10F2O3S — CID 11544269

IUPAC1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
InChIKeyZYQKSSGGSWACEA-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.60
Rot. Bonds2

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

1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11544269) has the molecular formula C16H10F2O3S and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11544269
Molecular FormulaC16H10F2O3S
Molecular Weight320.32 g/mol
Exact Mass320.03
IUPAC Name1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
InChIKeyZYQKSSGGSWACEA-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.60
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-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11544269) is 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is ZYQKSSGGSWACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 320.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11544269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).