3-(3-bromo-4-sulfamoylphenoxy)propanoic acid

C9H10BrNO5S — CID 63841466

IUPAC3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
SMILESNS(=O)(=O)c1ccc(OCCC(=O)O)cc1Br
InChIInChI=1S/C9H10BrNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15)
InChIKeyIOGVJVKZDHUAFY-UHFFFAOYSA-N
MW324.15 g/mol
LogP0.95
Rot. Bonds5

About 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid

3-(3-bromo-4-sulfamoylphenoxy)propanoic acid (PubChem CID 63841466) has the molecular formula C9H10BrNO5S and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
PubChem CID63841466
Molecular FormulaC9H10BrNO5S
Molecular Weight324.15 g/mol
Exact Mass322.95
IUPAC Name3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
SMILESNS(=O)(=O)c1ccc(OCCC(=O)O)cc1Br
InChIInChI=1S/C9H10BrNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15)
InChIKeyIOGVJVKZDHUAFY-UHFFFAOYSA-N
XLogP0.95
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid?
The IUPAC name of 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid (CID 63841466) is 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid is NS(=O)(=O)c1ccc(OCCC(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid?
The InChIKey is IOGVJVKZDHUAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15).
What are the key properties of 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid?
3-(3-bromo-4-sulfamoylphenoxy)propanoic acid has a molecular weight of 324.15 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-sulfamoylphenoxy)propanoic acid is sourced from PubChem (CID 63841466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).