1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone

C16H15NO5S — CID 958587

IUPAC1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO5S/c1-11-3-7-14(8-4-11)23(21,22)10-16(18)13-6-5-12(2)15(9-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyMWINDUBGWMFCLA-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.87
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone

1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 958587) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID958587
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO5S/c1-11-3-7-14(8-4-11)23(21,22)10-16(18)13-6-5-12(2)15(9-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyMWINDUBGWMFCLA-UHFFFAOYSA-N
XLogP2.87
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone (CID 958587) is 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is MWINDUBGWMFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11-3-7-14(8-4-11)23(21,22)10-16(18)13-6-5-12(2)15(9-13)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 333.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).