trifluoromethylsulfonyl 2-methylpropane-2-sulfonate

C5H9F3O5S2 — CID 150966880

IUPACtrifluoromethylsulfonyl 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O5S2/c1-4(2,3)14(9,10)13-15(11,12)5(6,7)8/h1-3H3
InChIKeyLNGSEHLCCLDTDV-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.98
Rot. Bonds2

About trifluoromethylsulfonyl 2-methylpropane-2-sulfonate

trifluoromethylsulfonyl 2-methylpropane-2-sulfonate (PubChem CID 150966880) has the molecular formula C5H9F3O5S2 and a molecular weight of 270.25 g/mol. Its IUPAC name is trifluoromethylsulfonyl 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 2-methylpropane-2-sulfonate
PubChem CID150966880
Molecular FormulaC5H9F3O5S2
Molecular Weight270.25 g/mol
Exact Mass269.98
IUPAC Nametrifluoromethylsulfonyl 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O5S2/c1-4(2,3)14(9,10)13-15(11,12)5(6,7)8/h1-3H3
InChIKeyLNGSEHLCCLDTDV-UHFFFAOYSA-N
XLogP0.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 2-methylpropane-2-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 2-methylpropane-2-sulfonate (CID 150966880) is trifluoromethylsulfonyl 2-methylpropane-2-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 2-methylpropane-2-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 2-methylpropane-2-sulfonate is CC(C)(C)S(=O)(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 2-methylpropane-2-sulfonate?
The InChIKey is LNGSEHLCCLDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O5S2/c1-4(2,3)14(9,10)13-15(11,12)5(6,7)8/h1-3H3.
What are the key properties of trifluoromethylsulfonyl 2-methylpropane-2-sulfonate?
trifluoromethylsulfonyl 2-methylpropane-2-sulfonate has a molecular weight of 270.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 2-methylpropane-2-sulfonate is sourced from PubChem (CID 150966880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).