3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid

C9H6F13NO4S — CID 57011944

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13NO4S/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)28(26,27)23-2-1-3(24)25/h23H,1-2H2,(H,24,25)
InChIKeyKAOGRAQZTKDYIY-UHFFFAOYSA-N
MW471.19 g/mol
LogP3.08
Rot. Bonds9

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid (PubChem CID 57011944) has the molecular formula C9H6F13NO4S and a molecular weight of 471.19 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid
PubChem CID57011944
Molecular FormulaC9H6F13NO4S
Molecular Weight471.19 g/mol
Exact Mass470.98
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13NO4S/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)28(26,27)23-2-1-3(24)25/h23H,1-2H2,(H,24,25)
InChIKeyKAOGRAQZTKDYIY-UHFFFAOYSA-N
XLogP3.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid (CID 57011944) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid?
The InChIKey is KAOGRAQZTKDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F13NO4S/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)28(26,27)23-2-1-3(24)25/h23H,1-2H2,(H,24,25).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid has a molecular weight of 471.19 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoic acid is sourced from PubChem (CID 57011944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).