(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate

C5H7F3O5S2 — CID 102621344

IUPAC(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate
SMILESO=S1(=O)CCC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C5H7F3O5S2/c6-5(7,8)15(11,12)13-4-1-2-14(9,10)3-4/h4H,1-3H2
InChIKeyHBDHWBYDHXNLAP-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.04
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate

(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate (PubChem CID 102621344) has the molecular formula C5H7F3O5S2 and a molecular weight of 268.23 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate
PubChem CID102621344
Molecular FormulaC5H7F3O5S2
Molecular Weight268.23 g/mol
Exact Mass267.97
IUPAC Name(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate
SMILESO=S1(=O)CCC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C5H7F3O5S2/c6-5(7,8)15(11,12)13-4-1-2-14(9,10)3-4/h4H,1-3H2
InChIKeyHBDHWBYDHXNLAP-UHFFFAOYSA-N
XLogP0.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate (CID 102621344) is (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate is O=S1(=O)CCC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate?
The InChIKey is HBDHWBYDHXNLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O5S2/c6-5(7,8)15(11,12)13-4-1-2-14(9,10)3-4/h4H,1-3H2.
What are the key properties of (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate?
(1,1-dioxothiolan-3-yl) trifluoromethanesulfonate has a molecular weight of 268.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 102621344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).