3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid

C7H12F3NO5S — CID 63828921

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c8-7(9,10)5-16-3-2-11-17(14,15)4-1-6(12)13/h11H,1-5H2,(H,12,13)
InChIKeyBIMUVDFEORTFDB-UHFFFAOYSA-N
MW279.24 g/mol
LogP-0.04
Rot. Bonds8

About 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid

3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid (PubChem CID 63828921) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
PubChem CID63828921
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c8-7(9,10)5-16-3-2-11-17(14,15)4-1-6(12)13/h11H,1-5H2,(H,12,13)
InChIKeyBIMUVDFEORTFDB-UHFFFAOYSA-N
XLogP-0.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl acetate
CID 129294900
Ethyl 2-(2,2,2-trifluoroethylsulfonylamino)acetate
CID 171486345
Ethyl 2-(2,2-difluoroethylsulfonylamino)acetate
CID 171486346
3-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 28774228
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
2-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226128
4-(3,3,3-Trifluoropropylsulfamoyl)butanoic acid
CID 63226428
3-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226429
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]butanoic acid
CID 63826798
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]acetic acid
CID 63827503

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid (CID 63828921) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
The InChIKey is BIMUVDFEORTFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c8-7(9,10)5-16-3-2-11-17(14,15)4-1-6(12)13/h11H,1-5H2,(H,12,13).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid has a molecular weight of 279.24 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 63828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).