[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C8H10F6O7S2 — CID 177445546

IUPAC[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESC=CCOCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6O7S2/c1-2-3-19-4-6(21-23(17,18)8(12,13)14)5-20-22(15,16)7(9,10)11/h2,6H,1,3-5H2
InChIKeyJUGZLWVGGVCICQ-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.29
Rot. Bonds9

About [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 177445546) has the molecular formula C8H10F6O7S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID177445546
Molecular FormulaC8H10F6O7S2
Molecular Weight396.28 g/mol
Exact Mass395.98
IUPAC Name[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESC=CCOCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6O7S2/c1-2-3-19-4-6(21-23(17,18)8(12,13)14)5-20-22(15,16)7(9,10)11/h2,6H,1,3-5H2
InChIKeyJUGZLWVGGVCICQ-UHFFFAOYSA-N
XLogP1.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 177445546) is [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is C=CCOCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is JUGZLWVGGVCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O7S2/c1-2-3-19-4-6(21-23(17,18)8(12,13)14)5-20-22(15,16)7(9,10)11/h2,6H,1,3-5H2.
What are the key properties of [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 396.28 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 177445546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).