1-(trifluoromethoxy)ethanesulfonic acid

C3H5F3O4S — CID 87095999

IUPAC1-(trifluoromethoxy)ethanesulfonic acid
SMILESCC(OC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C3H5F3O4S/c1-2(11(7,8)9)10-3(4,5)6/h2H,1H3,(H,7,8,9)
InChIKeyRVMRCOVVXKVCCB-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.76
Rot. Bonds2

About 1-(trifluoromethoxy)ethanesulfonic acid

1-(trifluoromethoxy)ethanesulfonic acid (PubChem CID 87095999) has the molecular formula C3H5F3O4S and a molecular weight of 194.13 g/mol. Its IUPAC name is 1-(trifluoromethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-(trifluoromethoxy)ethanesulfonic acid
PubChem CID87095999
Molecular FormulaC3H5F3O4S
Molecular Weight194.13 g/mol
Exact Mass193.99
IUPAC Name1-(trifluoromethoxy)ethanesulfonic acid
SMILESCC(OC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C3H5F3O4S/c1-2(11(7,8)9)10-3(4,5)6/h2H,1H3,(H,7,8,9)
InChIKeyRVMRCOVVXKVCCB-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(trifluoromethoxy)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 1-(trifluoromethoxy)ethanesulfonic acid?
The IUPAC name of 1-(trifluoromethoxy)ethanesulfonic acid (CID 87095999) is 1-(trifluoromethoxy)ethanesulfonic acid.
What is the SMILES notation for 1-(trifluoromethoxy)ethanesulfonic acid?
The canonical SMILES for 1-(trifluoromethoxy)ethanesulfonic acid is CC(OC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1-(trifluoromethoxy)ethanesulfonic acid?
The InChIKey is RVMRCOVVXKVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O4S/c1-2(11(7,8)9)10-3(4,5)6/h2H,1H3,(H,7,8,9).
What are the key properties of 1-(trifluoromethoxy)ethanesulfonic acid?
1-(trifluoromethoxy)ethanesulfonic acid has a molecular weight of 194.13 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)ethanesulfonic acid is sourced from PubChem (CID 87095999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).