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

C5H6F5NO4S — CID 129294842

IUPAC3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5NO4S/c6-4(7,8)5(9,10)16(14,15)11-2-1-3(12)13/h11H,1-2H2,(H,12,13)
InChIKeyDOWKUOVOZPRXIT-UHFFFAOYSA-N
MW271.16 g/mol
LogP0.54
Rot. Bonds5

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

3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid (PubChem CID 129294842) has the molecular formula C5H6F5NO4S and a molecular weight of 271.16 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid
PubChem CID129294842
Molecular FormulaC5H6F5NO4S
Molecular Weight271.16 g/mol
Exact Mass270.99
IUPAC Name3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5NO4S/c6-4(7,8)5(9,10)16(14,15)11-2-1-3(12)13/h11H,1-2H2,(H,12,13)
InChIKeyDOWKUOVOZPRXIT-UHFFFAOYSA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid
CID 54479698
(Perfluorobutyl) sulfonamido acetic acid
CID 10784527
3-(2-(Perfluorohexyl)ethylsulfonylamino)propanoic acid
CID 163324817
3-(Trifluoromethanesulfonamido)propanoic acid
CID 15673148
2-(Perfluorobutylsulfonamido)propanoic Acid
CID 10642942
N-[(Perfluoropropyl)sulfonyl]glycine
CID 163324088
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)propanoic acid
CID 57011944
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)propanoic acid
CID 129294837
3-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)propanoic acid
CID 129294848
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)propanoic acid
CID 130374949
2-(1,1,2,2,3-Pentafluoropropylsulfonylamino)acetic acid
CID 130374951
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)butanoic acid
CID 130374952

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid (CID 129294842) is 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid?
The InChIKey is DOWKUOVOZPRXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F5NO4S/c6-4(7,8)5(9,10)16(14,15)11-2-1-3(12)13/h11H,1-2H2,(H,12,13).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid?
3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid has a molecular weight of 271.16 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propanoic acid is sourced from PubChem (CID 129294842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).