trifluoromethylsulfonyl ethanesulfonate

C3H5F3O5S2 — CID 15557269

IUPACtrifluoromethylsulfonyl ethanesulfonate
SMILESCCS(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O5S2/c1-2-12(7,8)11-13(9,10)3(4,5)6/h2H2,1H3
InChIKeyMJDRGUBYLIJQGI-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.20
Rot. Bonds3

About trifluoromethylsulfonyl ethanesulfonate

trifluoromethylsulfonyl ethanesulfonate (PubChem CID 15557269) has the molecular formula C3H5F3O5S2 and a molecular weight of 242.20 g/mol. Its IUPAC name is trifluoromethylsulfonyl ethanesulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl ethanesulfonate
PubChem CID15557269
Molecular FormulaC3H5F3O5S2
Molecular Weight242.20 g/mol
Exact Mass241.95
IUPAC Nametrifluoromethylsulfonyl ethanesulfonate
SMILESCCS(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O5S2/c1-2-12(7,8)11-13(9,10)3(4,5)6/h2H2,1H3
InChIKeyMJDRGUBYLIJQGI-UHFFFAOYSA-N
XLogP0.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethane-1,1-disulfonyl fluoride
CID 15579786
S-(2,2,2-Trifluoroethyl) methanesulfonothioate
CID 556221
1,1,1-Trifluoro-2-methylsulfanylsulfonylethane
CID 2760708
2,2,2-Trifluoroethylsulfonyl 2,2,2-trifluoroethanesulfonate
CID 12727408
Ethylsulfanyl trifluoromethanesulfonate
CID 12963239
1-Methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
CID 13352484
2,2-Difluoropropane-1,3-disulfonyl difluoride
CID 13721949
N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 18352286
2,2-Difluoropropane-1-sulfonate
CID 58100653
Ethylsulfonyl(2,2,2-trifluoroethylsulfonyl)azanide
CID 58352251
Dimethyl 2,2,2-trifluoroethane-1,1-disulfonate
CID 58773914
Methylsulfonyl(2,2,2-trifluoroethylsulfonyl)azanide
CID 59074123

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl ethanesulfonate?
The IUPAC name of trifluoromethylsulfonyl ethanesulfonate (CID 15557269) is trifluoromethylsulfonyl ethanesulfonate.
What is the SMILES notation for trifluoromethylsulfonyl ethanesulfonate?
The canonical SMILES for trifluoromethylsulfonyl ethanesulfonate is CCS(=O)(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl ethanesulfonate?
The InChIKey is MJDRGUBYLIJQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O5S2/c1-2-12(7,8)11-13(9,10)3(4,5)6/h2H2,1H3.
What are the key properties of trifluoromethylsulfonyl ethanesulfonate?
trifluoromethylsulfonyl ethanesulfonate has a molecular weight of 242.20 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl ethanesulfonate is sourced from PubChem (CID 15557269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).