2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid

C4H5F3O4S — CID 54073996

IUPAC2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(F)=C(F)F
InChIInChI=1S/C4H5F3O4S/c5-3(6)4(7)11-1-2-12(8,9)10/h1-2H2,(H,8,9,10)
InChIKeyMIKSGPMGKBWBFH-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.93
Rot. Bonds4

About 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid

2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid (PubChem CID 54073996) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid
PubChem CID54073996
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(F)=C(F)F
InChIInChI=1S/C4H5F3O4S/c5-3(6)4(7)11-1-2-12(8,9)10/h1-2H2,(H,8,9,10)
InChIKeyMIKSGPMGKBWBFH-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1,2,2-trifluoroethenoxy)ethanesulfonic 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-(1,2,2-trifluoroethenoxy)ethanesulfonic acid?
The IUPAC name of 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid (CID 54073996) is 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid?
The canonical SMILES for 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid is O=S(=O)(O)CCOC(F)=C(F)F.
What is the InChIKey of 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid?
The InChIKey is MIKSGPMGKBWBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c5-3(6)4(7)11-1-2-12(8,9)10/h1-2H2,(H,8,9,10).
What are the key properties of 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid?
2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid has a molecular weight of 206.14 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid is sourced from PubChem (CID 54073996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).