3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid

C13H15NO4S — CID 114414836

IUPAC3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid
SMILESC#CC(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-10(2)14-19(17,18)12-7-4-11(5-8-12)6-9-13(15)16/h1,4-5,7-8,10,14H,6,9H2,2H3,(H,15,16)
InChIKeyZIFTXIJBNPBGCO-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.00
Rot. Bonds6

About 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid

3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid (PubChem CID 114414836) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid
PubChem CID114414836
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid
SMILESC#CC(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-3-10(2)14-19(17,18)12-7-4-11(5-8-12)6-9-13(15)16/h1,4-5,7-8,10,14H,6,9H2,2H3,(H,15,16)
InChIKeyZIFTXIJBNPBGCO-UHFFFAOYSA-N
XLogP1.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid (CID 114414836) is 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid is C#CC(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid?
The InChIKey is ZIFTXIJBNPBGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-10(2)14-19(17,18)12-7-4-11(5-8-12)6-9-13(15)16/h1,4-5,7-8,10,14H,6,9H2,2H3,(H,15,16).
What are the key properties of 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid?
3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(but-3-yn-2-ylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 114414836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).