ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate

C4H6F6O6S2 — CID 90758524

IUPACethanol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCO.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C2F6O5S2.C2H6O/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2-3/h;3H,2H2,1H3
InChIKeyBRINIGSIIJHRCW-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.70
Rot. Bonds2

About ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate

ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 90758524) has the molecular formula C4H6F6O6S2 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameethanol;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID90758524
Molecular FormulaC4H6F6O6S2
Molecular Weight328.21 g/mol
Exact Mass327.95
IUPAC Nameethanol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCO.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C2F6O5S2.C2H6O/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2-3/h;3H,2H2,1H3
InChIKeyBRINIGSIIJHRCW-UHFFFAOYSA-N
XLogP0.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 90758524) is ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate is CCO.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is BRINIGSIIJHRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2F6O5S2.C2H6O/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2-3/h;3H,2H2,1H3.
What are the key properties of ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate?
ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 328.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 90758524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).