3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid

C7H10F5NO4S — CID 130374952

IUPAC3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C7H10F5NO4S/c1-4(2-5(14)15)13-18(16,17)7(11,12)6(9,10)3-8/h4,13H,2-3H2,1H3,(H,14,15)
InChIKeyWTFRSHMTROQTST-UHFFFAOYSA-N
MW299.22 g/mol
LogP0.97
Rot. Bonds7

About 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid

3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid (PubChem CID 130374952) has the molecular formula C7H10F5NO4S and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid
PubChem CID130374952
Molecular FormulaC7H10F5NO4S
Molecular Weight299.22 g/mol
Exact Mass299.03
IUPAC Name3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C7H10F5NO4S/c1-4(2-5(14)15)13-18(16,17)7(11,12)6(9,10)3-8/h4,13H,2-3H2,1H3,(H,14,15)
InChIKeyWTFRSHMTROQTST-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Perfluorobutylsulfonamido)propanoic Acid
CID 10642942
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204
2,2,2-Trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid
CID 87783254
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)propanoic acid
CID 129294837
3-(1,1,2,2,2-Pentafluoroethylsulfonylamino)propanoic acid
CID 129294842
3-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)propanoic acid
CID 129294848
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)propanoic acid
CID 130374949
3-(Tert-butylsulfinylamino)-4,4,4-trifluorobutanoic acid
CID 140228406
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)butanoate
CID 141668260
2-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 144230644
3-Methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
CID 10644594
3-(Trifluoromethylsulfonylamino)butanoic acid
CID 43172959

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid?
The IUPAC name of 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid (CID 130374952) is 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid?
The canonical SMILES for 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid is CC(CC(=O)O)NS(=O)(=O)C(F)(F)C(F)(F)CF.
What is the InChIKey of 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid?
The InChIKey is WTFRSHMTROQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5NO4S/c1-4(2-5(14)15)13-18(16,17)7(11,12)6(9,10)3-8/h4,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid?
3-(1,1,2,2,3-pentafluoropropylsulfonylamino)butanoic acid has a molecular weight of 299.22 g/mol, XLogP of 0.97, 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-pentafluoropropylsulfonylamino)butanoic acid is sourced from PubChem (CID 130374952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).