3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid

C5H8F3NO4S — CID 28774228

IUPAC3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-14(12,13)2-1-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyYXKAKICOMYXDHK-UHFFFAOYSA-N
MW235.18 g/mol
LogP-0.06
Rot. Bonds5

About 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid

3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid (PubChem CID 28774228) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid
PubChem CID28774228
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-14(12,13)2-1-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyYXKAKICOMYXDHK-UHFFFAOYSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid (CID 28774228) is 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid is O=C(O)CCS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid?
The InChIKey is YXKAKICOMYXDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-14(12,13)2-1-4(10)11/h9H,1-3H2,(H,10,11).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid?
3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid has a molecular weight of 235.18 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoyl)propanoic acid is sourced from PubChem (CID 28774228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).