3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid

C7H6F9NO4S — CID 129294837

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO4S/c8-4(9,6(12,13)14)5(10,11)7(15,16)22(20,21)17-2-1-3(18)19/h17H,1-2H2,(H,18,19)
InChIKeyRJBFXGSENMVGCH-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.81
Rot. Bonds7

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid

3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (PubChem CID 129294837) has the molecular formula C7H6F9NO4S and a molecular weight of 371.18 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
PubChem CID129294837
Molecular FormulaC7H6F9NO4S
Molecular Weight371.18 g/mol
Exact Mass370.99
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO4S/c8-4(9,6(12,13)14)5(10,11)7(15,16)22(20,21)17-2-1-3(18)19/h17H,1-2H2,(H,18,19)
InChIKeyRJBFXGSENMVGCH-UHFFFAOYSA-N
XLogP1.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.81
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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (CID 129294837) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The InChIKey is RJBFXGSENMVGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9NO4S/c8-4(9,6(12,13)14)5(10,11)7(15,16)22(20,21)17-2-1-3(18)19/h17H,1-2H2,(H,18,19).
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid has a molecular weight of 371.18 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 129294837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).