1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone

C16H13NO6S — CID 162413849

IUPAC1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone
SMILESCC(=O)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-11(18)12-2-4-13(5-3-12)16(19)10-24(22,23)15-8-6-14(7-9-15)17(20)21/h2-9H,10H2,1H3
InChIKeyHUMVORIXMUUMCT-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.45
Rot. Bonds6

About 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone

1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone (PubChem CID 162413849) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone
PubChem CID162413849
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone
SMILESCC(=O)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-11(18)12-2-4-13(5-3-12)16(19)10-24(22,23)15-8-6-14(7-9-15)17(20)21/h2-9H,10H2,1H3
InChIKeyHUMVORIXMUUMCT-UHFFFAOYSA-N
XLogP2.45
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetophenone, 2-((p-nitrophenyl)thio)-
CID 36307
2-[(4-Methylphenyl)sulfonyl]-1-(4-nitrophenyl)ethan-1-one
CID 2728810
3-((4-Methylphenyl)sulfonyl)-1-(3-nitrophenyl)-1-propanone
CID 4671958
1,3-Diarylprop-2-yn-1-one, 26b
CID 11537225
1-(4-Nitrophenyl)-2-(phenylsulfonyl)ethanone
CID 11141268
4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5378535
1,3-Diarylprop-2-yn-1-one, 26c
CID 11493634
1-(4-Methyl-3-nitrophenyl)-2-[(4-methylphenyl)sulfonyl]ethanone
CID 958587
2-(4-Nitro-phenyl)-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347588
2-(4-Nitrophenyl)-1,1-dioxo-8-propan-2-ylthiochromen-4-one
CID 44347649
5-Methyl-2-(4-nitrophenyl)-1,1-dioxothiochromen-4-one
CID 44347665

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone (CID 162413849) is 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone is CC(=O)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The InChIKey is HUMVORIXMUUMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-11(18)12-2-4-13(5-3-12)16(19)10-24(22,23)15-8-6-14(7-9-15)17(20)21/h2-9H,10H2,1H3.
What are the key properties of 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone has a molecular weight of 347.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 162413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).