3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C5H8F6N2O5S2 — CID 123987410

IUPAC3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F6N2O5S2/c6-3(7,5(10,11)20(16,17)18)4(8,9)19(14,15)13-2-1-12/h13H,1-2,12H2,(H,16,17,18)
InChIKeyLJXCCKFWZWNNIY-UHFFFAOYSA-N
MW354.25 g/mol
LogP-0.43
Rot. Bonds7

About 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123987410) has the molecular formula C5H8F6N2O5S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123987410
Molecular FormulaC5H8F6N2O5S2
Molecular Weight354.25 g/mol
Exact Mass353.98
IUPAC Name3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F6N2O5S2/c6-3(7,5(10,11)20(16,17)18)4(8,9)19(14,15)13-2-1-12/h13H,1-2,12H2,(H,16,17,18)
InChIKeyLJXCCKFWZWNNIY-UHFFFAOYSA-N
XLogP-0.43
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123987410) is 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is LJXCCKFWZWNNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F6N2O5S2/c6-3(7,5(10,11)20(16,17)18)4(8,9)19(14,15)13-2-1-12/h13H,1-2,12H2,(H,16,17,18).
What are the key properties of 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 354.25 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123987410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).