1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one

C10H11NO3S — CID 88605757

IUPAC1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
SMILESCS(=O)(=O)C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11NO3S/c1-15(13,14)7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
InChIKeyNHFINMKMMPLEPC-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.01
Rot. Bonds3

About 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one

1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one (PubChem CID 88605757) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
PubChem CID88605757
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
SMILESCS(=O)(=O)C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11NO3S/c1-15(13,14)7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
InChIKeyNHFINMKMMPLEPC-UHFFFAOYSA-N
XLogP1.01
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one (CID 88605757) is 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one is CS(=O)(=O)C=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one?
The InChIKey is NHFINMKMMPLEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-15(13,14)7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one?
1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one has a molecular weight of 225.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one is sourced from PubChem (CID 88605757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).