[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C11H10F6O6S2 — CID 15190838

IUPAC[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(c1ccccc1)C(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F6O6S2/c1-7(8-5-3-2-4-6-8)9(22-24(18,19)10(12,13)14)23-25(20,21)11(15,16)17/h2-7,9H,1H3
InChIKeyWKIVWCIYKSKFFO-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.85
Rot. Bonds6

About [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 15190838) has the molecular formula C11H10F6O6S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID15190838
Molecular FormulaC11H10F6O6S2
Molecular Weight416.32 g/mol
Exact Mass415.98
IUPAC Name[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(c1ccccc1)C(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F6O6S2/c1-7(8-5-3-2-4-6-8)9(22-24(18,19)10(12,13)14)23-25(20,21)11(15,16)17/h2-7,9H,1H3
InChIKeyWKIVWCIYKSKFFO-UHFFFAOYSA-N
XLogP2.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 15190838) is [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is CC(c1ccccc1)C(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is WKIVWCIYKSKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O6S2/c1-7(8-5-3-2-4-6-8)9(22-24(18,19)10(12,13)14)23-25(20,21)11(15,16)17/h2-7,9H,1H3.
What are the key properties of [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 416.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 15190838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).