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

C16H11FO3S — CID 11587524

IUPAC1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11FO3S/c1-21(19,20)15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-3,5-10H,1H3
InChIKeyMLUHCMRZZNXKAQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.46
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11587524) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11587524
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11FO3S/c1-21(19,20)15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-3,5-10H,1H3
InChIKeyMLUHCMRZZNXKAQ-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 76949
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2-(Phenylsulfonyl)-1-p-tolylethanone
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1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
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1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
2-[4-Toluenesulfonyl]-1,4-naphthoquinone
CID 276683
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
4-Methylsulfonylacetophenone
CID 82529

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11587524) is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is MLUHCMRZZNXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c1-21(19,20)15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-3,5-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11587524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).