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

C15H13NO5S — CID 10969213

IUPAC1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
SMILESCc1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-11-2-4-12(5-3-11)15(17)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h2-9H,10H2,1H3
InChIKeyLKSDYWRNHQYOTB-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.56
Rot. Bonds5

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

1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone (PubChem CID 10969213) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
PubChem CID10969213
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
SMILESCc1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-11-2-4-12(5-3-11)15(17)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h2-9H,10H2,1H3
InChIKeyLKSDYWRNHQYOTB-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

2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 102589658

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone (CID 10969213) is 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone is Cc1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
The InChIKey is LKSDYWRNHQYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-11-2-4-12(5-3-11)15(17)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone?
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone 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 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 10969213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).