2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C9H16F3NO4S — CID 54947756

IUPAC2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-3-4-5-13(6-9(10,11)12)18(16,17)7(2)8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyDDGOGDQPDDZIDP-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.45
Rot. Bonds7

About 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 54947756) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID54947756
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-3-4-5-13(6-9(10,11)12)18(16,17)7(2)8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyDDGOGDQPDDZIDP-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 54947756) is 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is CCCCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is DDGOGDQPDDZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-4-5-13(6-9(10,11)12)18(16,17)7(2)8(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 54947756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).