1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate

C9H15F3O5S2 — CID 18547410

IUPAC1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate
SMILESCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15O2S.CHF3O3S/c1-2-8(9)7-11-5-3-10-4-6-11;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGOWCQYWVPZNEFI-UHFFFAOYSA-M
MW324.34 g/mol
LogP0.67
Rot. Bonds3

About 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate

1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate (PubChem CID 18547410) has the molecular formula C9H15F3O5S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate
PubChem CID18547410
Molecular FormulaC9H15F3O5S2
Molecular Weight324.34 g/mol
Exact Mass324.03
IUPAC Name1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate
SMILESCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15O2S.CHF3O3S/c1-2-8(9)7-11-5-3-10-4-6-11;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGOWCQYWVPZNEFI-UHFFFAOYSA-M
XLogP0.67
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate?
The IUPAC name of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate (CID 18547410) is 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate?
The canonical SMILES for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate is CCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate?
The InChIKey is GOWCQYWVPZNEFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15O2S.CHF3O3S/c1-2-8(9)7-11-5-3-10-4-6-11;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate?
1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate has a molecular weight of 324.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 18547410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).