trifluoromethylsulfonyl propanoate

C4H5F3O4S — CID 87886702

IUPACtrifluoromethylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2-3(8)11-12(9,10)4(5,6)7/h2H2,1H3
InChIKeyLSGUGGFBAWXLSM-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.79
Rot. Bonds2

About trifluoromethylsulfonyl propanoate

trifluoromethylsulfonyl propanoate (PubChem CID 87886702) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is trifluoromethylsulfonyl propanoate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl propanoate
PubChem CID87886702
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Nametrifluoromethylsulfonyl propanoate
SMILESCCC(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2-3(8)11-12(9,10)4(5,6)7/h2H2,1H3
InChIKeyLSGUGGFBAWXLSM-UHFFFAOYSA-N
XLogP0.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethylsulfonyl propanoate 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 trifluoromethylsulfonyl propanoate?
The IUPAC name of trifluoromethylsulfonyl propanoate (CID 87886702) is trifluoromethylsulfonyl propanoate.
What is the SMILES notation for trifluoromethylsulfonyl propanoate?
The canonical SMILES for trifluoromethylsulfonyl propanoate is CCC(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl propanoate?
The InChIKey is LSGUGGFBAWXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c1-2-3(8)11-12(9,10)4(5,6)7/h2H2,1H3.
What are the key properties of trifluoromethylsulfonyl propanoate?
trifluoromethylsulfonyl propanoate has a molecular weight of 206.14 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl propanoate is sourced from PubChem (CID 87886702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).