3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C10H18F3NO5S — CID 60951585

IUPAC3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18F3NO5S/c1-2-19-6-3-5-14(8-10(11,12)13)20(17,18)7-4-9(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyWYACJYITGNEIGJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.08
Rot. Bonds10

About 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 60951585) has the molecular formula C10H18F3NO5S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID60951585
Molecular FormulaC10H18F3NO5S
Molecular Weight321.32 g/mol
Exact Mass321.09
IUPAC Name3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18F3NO5S/c1-2-19-6-3-5-14(8-10(11,12)13)20(17,18)7-4-9(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyWYACJYITGNEIGJ-UHFFFAOYSA-N
XLogP1.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 60951585) is 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is CCOCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is WYACJYITGNEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO5S/c1-2-19-6-3-5-14(8-10(11,12)13)20(17,18)7-4-9(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 321.32 g/mol, XLogP of 1.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60951585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).