(1-ethenylthiolan-1-yl) trifluoromethanesulfonate

C7H11F3O3S2 — CID 176892846

IUPAC(1-ethenylthiolan-1-yl) trifluoromethanesulfonate
SMILESC=CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C7H11F3O3S2/c1-2-14(5-3-4-6-14)13-15(11,12)7(8,9)10/h2H,1,3-6H2
InChIKeyCPEQJCADSSNJOJ-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.51
Rot. Bonds3

About (1-ethenylthiolan-1-yl) trifluoromethanesulfonate

(1-ethenylthiolan-1-yl) trifluoromethanesulfonate (PubChem CID 176892846) has the molecular formula C7H11F3O3S2 and a molecular weight of 264.29 g/mol. Its IUPAC name is (1-ethenylthiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethenylthiolan-1-yl) trifluoromethanesulfonate
PubChem CID176892846
Molecular FormulaC7H11F3O3S2
Molecular Weight264.29 g/mol
Exact Mass264.01
IUPAC Name(1-ethenylthiolan-1-yl) trifluoromethanesulfonate
SMILESC=CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C7H11F3O3S2/c1-2-14(5-3-4-6-14)13-15(11,12)7(8,9)10/h2H,1,3-6H2
InChIKeyCPEQJCADSSNJOJ-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethenylthiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethenylthiolan-1-yl) trifluoromethanesulfonate (CID 176892846) is (1-ethenylthiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethenylthiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethenylthiolan-1-yl) trifluoromethanesulfonate is C=CS1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-ethenylthiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is CPEQJCADSSNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S2/c1-2-14(5-3-4-6-14)13-15(11,12)7(8,9)10/h2H,1,3-6H2.
What are the key properties of (1-ethenylthiolan-1-yl) trifluoromethanesulfonate?
(1-ethenylthiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 264.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenylthiolan-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 176892846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).