2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid

C10H11BrFNO4S — CID 54947760

IUPAC2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)15)18(16,17)13-5-7-4-8(12)2-3-9(7)11/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyKSOFQINKLDOEIE-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.48
Rot. Bonds5

About 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid

2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid (PubChem CID 54947760) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid
PubChem CID54947760
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)15)18(16,17)13-5-7-4-8(12)2-3-9(7)11/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyKSOFQINKLDOEIE-UHFFFAOYSA-N
XLogP1.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid (CID 54947760) is 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid?
The InChIKey is KSOFQINKLDOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-6(10(14)15)18(16,17)13-5-7-4-8(12)2-3-9(7)11/h2-4,6,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid?
2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid has a molecular weight of 340.17 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).