2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone

C15H13NO5S — CID 1294521

IUPAC2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c1-11-6-8-12(9-7-11)22(20,21)10-15(17)13-4-2-3-5-14(13)16(18)19/h2-9H,10H2,1H3
InChIKeyHXXULUUICRGFHW-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.56
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone

2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone (PubChem CID 1294521) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone
PubChem CID1294521
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c1-11-6-8-12(9-7-11)22(20,21)10-15(17)13-4-2-3-5-14(13)16(18)19/h2-9H,10H2,1H3
InChIKeyHXXULUUICRGFHW-UHFFFAOYSA-N
XLogP2.56
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.56
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'}

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Related Compounds

Mesotrione
CID 175967
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-Nitro-4-(phenylthio)phenyl]ethan-1-one
CID 2818650
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone (CID 1294521) is 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone?
The InChIKey is HXXULUUICRGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-11-6-8-12(9-7-11)22(20,21)10-15(17)13-4-2-3-5-14(13)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone?
2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone has a molecular weight of 319.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 1294521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).