1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid

C12H18F6N2O7S2 — CID 155237467

IUPAC1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid
SMILESCCCN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1CCOC1=O
InChIInChI=1S/C12H18F6N2O7S2/c1-2-5-20(8-3-7-27-9(8)21)6-4-19-28(22,23)11(15,16)10(13,14)12(17,18)29(24,25)26/h8,19H,2-7H2,1H3,(H,24,25,26)
InChIKeyQYGNIJXCHMMGPU-UHFFFAOYSA-N
MW480.41 g/mol
LogP0.64
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid (PubChem CID 155237467) has the molecular formula C12H18F6N2O7S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid
PubChem CID155237467
Molecular FormulaC12H18F6N2O7S2
Molecular Weight480.41 g/mol
Exact Mass480.05
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid
SMILESCCCN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1CCOC1=O
InChIInChI=1S/C12H18F6N2O7S2/c1-2-5-20(8-3-7-27-9(8)21)6-4-19-28(22,23)11(15,16)10(13,14)12(17,18)29(24,25)26/h8,19H,2-7H2,1H3,(H,24,25,26)
InChIKeyQYGNIJXCHMMGPU-UHFFFAOYSA-N
XLogP0.64
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid (CID 155237467) is 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid is CCCN(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1CCOC1=O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid?
The InChIKey is QYGNIJXCHMMGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N2O7S2/c1-2-5-20(8-3-7-27-9(8)21)6-4-19-28(22,23)11(15,16)10(13,14)12(17,18)29(24,25)26/h8,19H,2-7H2,1H3,(H,24,25,26).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid has a molecular weight of 480.41 g/mol, XLogP of 0.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid is sourced from PubChem (CID 155237467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).