2,2,2-trifluoroethyl propane-1-sulfonate

C5H9F3O3S — CID 174232866

IUPAC2,2,2-trifluoroethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-4H2,1H3
InChIKeyVCZGFDFCLNAJTB-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.31
Rot. Bonds4

About 2,2,2-trifluoroethyl propane-1-sulfonate

2,2,2-trifluoroethyl propane-1-sulfonate (PubChem CID 174232866) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl propane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl propane-1-sulfonate
PubChem CID174232866
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name2,2,2-trifluoroethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-4H2,1H3
InChIKeyVCZGFDFCLNAJTB-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
CID 167044994
2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate
CID 2335462
N-(2,2,2-trifluoroethoxy)propane-1-sulfonamide
CID 82715927
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
CID 172503314
propylsulfonyl propane-1-sulfonate
CID 11031687
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
CID 146733331
CID 175973653
CID 175973653
octyl propane-1-sulfonate
CID 19702367
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl propane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl propane-1-sulfonate (CID 174232866) is 2,2,2-trifluoroethyl propane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl propane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl propane-1-sulfonate is CCCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl propane-1-sulfonate?
The InChIKey is VCZGFDFCLNAJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-4H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl propane-1-sulfonate?
2,2,2-trifluoroethyl propane-1-sulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl propane-1-sulfonate is sourced from PubChem (CID 174232866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).