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

C7H6F9NO4S — CID 10642942

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F9NO4S/c1-2(3(18)19)17-22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1H3,(H,18,19)
InChIKeyVDKPSKAXYKUKMK-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.80
Rot. Bonds6

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

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (PubChem CID 10642942) has the molecular formula C7H6F9NO4S and a molecular weight of 371.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
PubChem CID10642942
Molecular FormulaC7H6F9NO4S
Molecular Weight371.18 g/mol
Exact Mass370.99
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F9NO4S/c1-2(3(18)19)17-22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1H3,(H,18,19)
InChIKeyVDKPSKAXYKUKMK-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.80
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 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (CID 10642942) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The InChIKey is VDKPSKAXYKUKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9NO4S/c1-2(3(18)19)17-22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1H3,(H,18,19).
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid has a molecular weight of 371.18 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 10642942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).