trifluoromethyl 1,1-difluoroethanesulfonate

C3H3F5O3S — CID 174493572

IUPACtrifluoromethyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-2(4,5)12(9,10)11-3(6,7)8/h1H3
InChIKeyLPHKZPQDAJORHJ-UHFFFAOYSA-N
MW214.11 g/mol
LogP1.47
Rot. Bonds2

About trifluoromethyl 1,1-difluoroethanesulfonate

trifluoromethyl 1,1-difluoroethanesulfonate (PubChem CID 174493572) has the molecular formula C3H3F5O3S and a molecular weight of 214.11 g/mol. Its IUPAC name is trifluoromethyl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 1,1-difluoroethanesulfonate
PubChem CID174493572
Molecular FormulaC3H3F5O3S
Molecular Weight214.11 g/mol
Exact Mass213.97
IUPAC Nametrifluoromethyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-2(4,5)12(9,10)11-3(6,7)8/h1H3
InChIKeyLPHKZPQDAJORHJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trifluoromethyl 1,1-difluoroethanesulfonate 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

1,1-difluoroethylsulfonyl sulfite
CID 167019443
sodium;hydride;trifluoromethyl methanesulfonate
CID 174543711
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
trifluoromethyl bromo-chloro-iodomethanesulfonate
CID 158307572
trifluoro(trimethylsilylsulfonyloxy)methane
CID 15145415
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
2-fluoro-2-fluorosulfonyloxypropane
CID 88649659
trifluoromethyl difluoromethanesulfonate
CID 154354026
trifluoromethyl butane-1-sulfonate
CID 87163996
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
CID 19427720
N-(1,1-difluoroethylsulfonyl)-1,1-difluoroethanesulfonamide
CID 58312165
3-cyanopropyl 1,1-difluoroethanesulfonate
CID 130295365

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1,1-difluoroethanesulfonate?
The IUPAC name of trifluoromethyl 1,1-difluoroethanesulfonate (CID 174493572) is trifluoromethyl 1,1-difluoroethanesulfonate.
What is the SMILES notation for trifluoromethyl 1,1-difluoroethanesulfonate?
The canonical SMILES for trifluoromethyl 1,1-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 1,1-difluoroethanesulfonate?
The InChIKey is LPHKZPQDAJORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O3S/c1-2(4,5)12(9,10)11-3(6,7)8/h1H3.
What are the key properties of trifluoromethyl 1,1-difluoroethanesulfonate?
trifluoromethyl 1,1-difluoroethanesulfonate has a molecular weight of 214.11 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 174493572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).