2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid

C7H12F3NO5S — CID 63827853

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-5(6(12)13)17(14,15)11-2-3-16-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyZRFQIPOTADVIHY-UHFFFAOYSA-N
MW279.24 g/mol
LogP-0.04
Rot. Bonds7

About 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid

2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid (PubChem CID 63827853) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
PubChem CID63827853
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-5(6(12)13)17(14,15)11-2-3-16-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyZRFQIPOTADVIHY-UHFFFAOYSA-N
XLogP-0.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid
CID 11680388
3-Amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
CID 58691856
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl acetate
CID 129294900
2-(1,1,2,2,2-Pentafluoroethylsulfonylamino)ethyl acetate
CID 129294904
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl acetate
CID 129294908
2-(2,2,2-Trifluoroethylsulfonylamino)propanoic acid
CID 141012962
2-[[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate
CID 143625330
Ethyl 2-(2,2,2-trifluoroethylsulfonylamino)acetate
CID 171486345
Ethyl 2-(2,2-difluoroethylsulfonylamino)acetate
CID 171486346
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
2-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 61454225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid (CID 63827853) is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The InChIKey is ZRFQIPOTADVIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c1-5(6(12)13)17(14,15)11-2-3-16-4-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid has a molecular weight of 279.24 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 63827853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).