1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one

C10H13NO4S — CID 102549946

IUPAC1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)9(6-12)10(13)7-2-4-8(11)5-3-7/h2-5,9,12H,6,11H2,1H3
InChIKeyWXQXSDCQLNPMDK-UHFFFAOYSA-N
MW243.28 g/mol
LogP-0.14
Rot. Bonds4

About 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one

1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one (PubChem CID 102549946) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
PubChem CID102549946
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)9(6-12)10(13)7-2-4-8(11)5-3-7/h2-5,9,12H,6,11H2,1H3
InChIKeyWXQXSDCQLNPMDK-UHFFFAOYSA-N
XLogP-0.14
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one (CID 102549946) is 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one is CS(=O)(=O)C(CO)C(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one?
The InChIKey is WXQXSDCQLNPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(14,15)9(6-12)10(13)7-2-4-8(11)5-3-7/h2-5,9,12H,6,11H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one?
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one has a molecular weight of 243.28 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 102549946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).