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

C16H11NO5S — CID 11493634

IUPAC3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11NO5S/c1-23(21,22)15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-6,8-9,11H,1H3
InChIKeyICDXCUKKRNRWNN-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.23
Rot. Bonds3

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

3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one (PubChem CID 11493634) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one
PubChem CID11493634
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11NO5S/c1-23(21,22)15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-6,8-9,11H,1H3
InChIKeyICDXCUKKRNRWNN-UHFFFAOYSA-N
XLogP2.23
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one (CID 11493634) is 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one?
The InChIKey is ICDXCUKKRNRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-23(21,22)15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-6,8-9,11H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one?
3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one has a molecular weight of 329.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-(3-nitrophenyl)prop-2-yn-1-one is sourced from PubChem (CID 11493634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).