3-(4-acetamidophenyl)sulfonylpropanoic acid

C11H13NO5S — CID 3090413

IUPAC3-(4-acetamidophenyl)sulfonylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyOHZRFPJQOHWDNK-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.89
Rot. Bonds5

About 3-(4-acetamidophenyl)sulfonylpropanoic acid

3-(4-acetamidophenyl)sulfonylpropanoic acid (PubChem CID 3090413) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-acetamidophenyl)sulfonylpropanoic acid
PubChem CID3090413
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-(4-acetamidophenyl)sulfonylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyOHZRFPJQOHWDNK-UHFFFAOYSA-N
XLogP0.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-acetamidophenyl)sulfonylpropanoic acid (CID 3090413) is 3-(4-acetamidophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-acetamidophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-acetamidophenyl)sulfonylpropanoic acid is CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)sulfonylpropanoic acid?
The InChIKey is OHZRFPJQOHWDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(4-acetamidophenyl)sulfonylpropanoic acid?
3-(4-acetamidophenyl)sulfonylpropanoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 3090413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).