methyl 3-(4-acetamidophenyl)sulfonylpropanoate

C12H15NO5S — CID 2054793

IUPACmethyl 3-(4-acetamidophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H15NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyUBQLFSLNYINMMY-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.98
Rot. Bonds5

About methyl 3-(4-acetamidophenyl)sulfonylpropanoate

methyl 3-(4-acetamidophenyl)sulfonylpropanoate (PubChem CID 2054793) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(4-acetamidophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetamidophenyl)sulfonylpropanoate
PubChem CID2054793
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-(4-acetamidophenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H15NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyUBQLFSLNYINMMY-UHFFFAOYSA-N
XLogP0.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamidophenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(4-acetamidophenyl)sulfonylpropanoate (CID 2054793) is methyl 3-(4-acetamidophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(4-acetamidophenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(4-acetamidophenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-(4-acetamidophenyl)sulfonylpropanoate?
The InChIKey is UBQLFSLNYINMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9(14)13-10-3-5-11(6-4-10)19(16,17)8-7-12(15)18-2/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-(4-acetamidophenyl)sulfonylpropanoate?
methyl 3-(4-acetamidophenyl)sulfonylpropanoate has a molecular weight of 285.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetamidophenyl)sulfonylpropanoate is sourced from PubChem (CID 2054793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).