2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid

C5H5F5O2S — CID 12890633

IUPAC2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid
SMILESCC(SC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F5O2S/c1-2(3(11)12)13-5(9,10)4(6,7)8/h2H,1H3,(H,11,12)
InChIKeyQNNWIUVRKQTQFX-UHFFFAOYSA-N
MW224.15 g/mol
LogP2.35
Rot. Bonds3

About 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid

2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid (PubChem CID 12890633) has the molecular formula C5H5F5O2S and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid
PubChem CID12890633
Molecular FormulaC5H5F5O2S
Molecular Weight224.15 g/mol
Exact Mass223.99
IUPAC Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid
SMILESCC(SC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F5O2S/c1-2(3(11)12)13-5(9,10)4(6,7)8/h2H,1H3,(H,11,12)
InChIKeyQNNWIUVRKQTQFX-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,2-pentafluoroethylsulfanyl)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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid (CID 12890633) is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid is CC(SC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid?
The InChIKey is QNNWIUVRKQTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O2S/c1-2(3(11)12)13-5(9,10)4(6,7)8/h2H,1H3,(H,11,12).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid?
2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid has a molecular weight of 224.15 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)propanoic acid is sourced from PubChem (CID 12890633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).