3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate

C7H8F6O6S2 — CID 154500239

IUPAC3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
SMILESCC=C(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F6O6S2/c1-2-5(19-21(16,17)7(11,12)13)3-4-18-20(14,15)6(8,9)10/h2H,3-4H2,1H3
InChIKeyKWEPFJBNIOVWHY-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.01
Rot. Bonds6

About 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate

3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate (PubChem CID 154500239) has the molecular formula C7H8F6O6S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
PubChem CID154500239
Molecular FormulaC7H8F6O6S2
Molecular Weight366.26 g/mol
Exact Mass365.97
IUPAC Name3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
SMILESCC=C(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F6O6S2/c1-2-5(19-21(16,17)7(11,12)13)3-4-18-20(14,15)6(8,9)10/h2H,3-4H2,1H3
InChIKeyKWEPFJBNIOVWHY-UHFFFAOYSA-N
XLogP2.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate (CID 154500239) is 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate is CC=C(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate?
The InChIKey is KWEPFJBNIOVWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O6S2/c1-2-5(19-21(16,17)7(11,12)13)3-4-18-20(14,15)6(8,9)10/h2H,3-4H2,1H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate has a molecular weight of 366.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate is sourced from PubChem (CID 154500239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).