3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid

C6H6F7NO4S — CID 129294848

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO4S/c7-4(8,5(9,10)11)6(12,13)19(17,18)14-2-1-3(15)16/h14H,1-2H2,(H,15,16)
InChIKeyZQWRSXBHDZIYFU-UHFFFAOYSA-N
MW321.17 g/mol
LogP1.17
Rot. Bonds6

About 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid

3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid (PubChem CID 129294848) has the molecular formula C6H6F7NO4S and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid
PubChem CID129294848
Molecular FormulaC6H6F7NO4S
Molecular Weight321.17 g/mol
Exact Mass320.99
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7NO4S/c7-4(8,5(9,10)11)6(12,13)19(17,18)14-2-1-3(15)16/h14H,1-2H2,(H,15,16)
InChIKeyZQWRSXBHDZIYFU-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.17
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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid (CID 129294848) is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid?
The InChIKey is ZQWRSXBHDZIYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7NO4S/c7-4(8,5(9,10)11)6(12,13)19(17,18)14-2-1-3(15)16/h14H,1-2H2,(H,15,16).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid?
3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid has a molecular weight of 321.17 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propanoic acid is sourced from PubChem (CID 129294848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).