[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate

C8H13F3O4S3 — CID 139912169

IUPAC[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate
SMILESCC(=O)CS1(OS(=O)(=O)C(F)(F)F)CCSCC1
InChIInChI=1S/C8H13F3O4S3/c1-7(12)6-17(4-2-16-3-5-17)15-18(13,14)8(9,10)11/h2-6H2,1H3
InChIKeyVAXKXFOPLZEODJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.91
Rot. Bonds4

About [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate

[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate (PubChem CID 139912169) has the molecular formula C8H13F3O4S3 and a molecular weight of 326.38 g/mol. Its IUPAC name is [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate
PubChem CID139912169
Molecular FormulaC8H13F3O4S3
Molecular Weight326.38 g/mol
Exact Mass325.99
IUPAC Name[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate
SMILESCC(=O)CS1(OS(=O)(=O)C(F)(F)F)CCSCC1
InChIInChI=1S/C8H13F3O4S3/c1-7(12)6-17(4-2-16-3-5-17)15-18(13,14)8(9,10)11/h2-6H2,1H3
InChIKeyVAXKXFOPLZEODJ-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate (CID 139912169) is [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate is CC(=O)CS1(OS(=O)(=O)C(F)(F)F)CCSCC1.
What is the InChIKey of [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate?
The InChIKey is VAXKXFOPLZEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S3/c1-7(12)6-17(4-2-16-3-5-17)15-18(13,14)8(9,10)11/h2-6H2,1H3.
What are the key properties of [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate?
[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate has a molecular weight of 326.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139912169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).