(1-oxothian-4-yl)methyl trifluoromethanesulfonate

C7H11F3O4S2 — CID 138496573

IUPAC(1-oxothian-4-yl)methyl trifluoromethanesulfonate
SMILESO=S1CCC(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O4S2/c8-7(9,10)16(12,13)14-5-6-1-3-15(11)4-2-6/h6H,1-5H2
InChIKeyMWUCFOSJPMETNX-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.01
Rot. Bonds3

About (1-oxothian-4-yl)methyl trifluoromethanesulfonate

(1-oxothian-4-yl)methyl trifluoromethanesulfonate (PubChem CID 138496573) has the molecular formula C7H11F3O4S2 and a molecular weight of 280.29 g/mol. Its IUPAC name is (1-oxothian-4-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-oxothian-4-yl)methyl trifluoromethanesulfonate
PubChem CID138496573
Molecular FormulaC7H11F3O4S2
Molecular Weight280.29 g/mol
Exact Mass280.01
IUPAC Name(1-oxothian-4-yl)methyl trifluoromethanesulfonate
SMILESO=S1CCC(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O4S2/c8-7(9,10)16(12,13)14-5-6-1-3-15(11)4-2-6/h6H,1-5H2
InChIKeyMWUCFOSJPMETNX-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxothian-4-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (1-oxothian-4-yl)methyl trifluoromethanesulfonate (CID 138496573) is (1-oxothian-4-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (1-oxothian-4-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (1-oxothian-4-yl)methyl trifluoromethanesulfonate is O=S1CCC(COS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-oxothian-4-yl)methyl trifluoromethanesulfonate?
The InChIKey is MWUCFOSJPMETNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S2/c8-7(9,10)16(12,13)14-5-6-1-3-15(11)4-2-6/h6H,1-5H2.
What are the key properties of (1-oxothian-4-yl)methyl trifluoromethanesulfonate?
(1-oxothian-4-yl)methyl trifluoromethanesulfonate has a molecular weight of 280.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxothian-4-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 138496573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).