[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C7H10F6O6S2 — CID 12580371

IUPAC[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(C)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-5(2,3-18-20(14,15)6(8,9)10)4-19-21(16,17)7(11,12)13/h3-4H2,1-2H3
InChIKeyAFGKCHZTRUHKPW-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.75
Rot. Bonds6

About [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 12580371) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID12580371
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(C)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-5(2,3-18-20(14,15)6(8,9)10)4-19-21(16,17)7(11,12)13/h3-4H2,1-2H3
InChIKeyAFGKCHZTRUHKPW-UHFFFAOYSA-N
XLogP1.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 12580371) is [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is CC(C)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is AFGKCHZTRUHKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c1-5(2,3-18-20(14,15)6(8,9)10)4-19-21(16,17)7(11,12)13/h3-4H2,1-2H3.
What are the key properties of [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 368.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 12580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).