1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)

C13H20F6O7S4 — CID 87458284

IUPAC1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)
SMILESO=C(C[S+]1CCCC1)C[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20OS2.2CHF3O3S/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeySZEAMQWFIVNQDK-UHFFFAOYSA-L
MW530.55 g/mol
LogP1.48
Rot. Bonds4

About 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)

1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate) (PubChem CID 87458284) has the molecular formula C13H20F6O7S4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)
PubChem CID87458284
Molecular FormulaC13H20F6O7S4
Molecular Weight530.55 g/mol
Exact Mass530.00
IUPAC Name1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)
SMILESO=C(C[S+]1CCCC1)C[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20OS2.2CHF3O3S/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeySZEAMQWFIVNQDK-UHFFFAOYSA-L
XLogP1.48
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)?
The IUPAC name of 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate) (CID 87458284) is 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate) is O=C(C[S+]1CCCC1)C[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)?
The InChIKey is SZEAMQWFIVNQDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20OS2.2CHF3O3S/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate)?
1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate) has a molecular weight of 530.55 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(thiolan-1-ium-1-yl)propan-2-one;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 87458284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).