2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid

C7H12F3NO4S — CID 115515843

IUPAC2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)13)16(14,15)11-4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyUYPBXONJAUOSKL-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.72
Rot. Bonds6

About 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid

2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid (PubChem CID 115515843) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid
PubChem CID115515843
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)13)16(14,15)11-4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyUYPBXONJAUOSKL-UHFFFAOYSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylhexylsulfamoyl)propanoic acid
CID 115325022
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
1-(methylamino)-N-(5,5,5-trifluoropentyl)propane-2-sulfonamide
CID 113328190
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]propanoic acid
CID 114465485
N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
CID 106336415
2-(2-pyridin-4-ylethylsulfamoyl)propanoic acid
CID 54947129
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
2-(4,4,4-trifluorobutylamino)propanamide
CID 115513545
2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881645
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068023
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid (CID 115515843) is 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid is CC(C(=O)O)S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid?
The InChIKey is UYPBXONJAUOSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-5(6(12)13)16(14,15)11-4-2-3-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid?
2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfamoyl)propanoic acid is sourced from PubChem (CID 115515843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).