1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane

C6H9F3O5S3 — CID 150861243

IUPAC1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane
SMILESO=S1(=O)CCC(SS(=O)(=O)OCC(F)(F)F)C1
InChIInChI=1S/C6H9F3O5S3/c7-6(8,9)4-14-17(12,13)15-5-1-2-16(10,11)3-5/h5H,1-4H2
InChIKeyKSBLYZFDRBIHIQ-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.73
Rot. Bonds4

About 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane

1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane (PubChem CID 150861243) has the molecular formula C6H9F3O5S3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane.

Molecular Properties

Compound Name1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane
PubChem CID150861243
Molecular FormulaC6H9F3O5S3
Molecular Weight314.33 g/mol
Exact Mass313.96
IUPAC Name1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane
SMILESO=S1(=O)CCC(SS(=O)(=O)OCC(F)(F)F)C1
InChIInChI=1S/C6H9F3O5S3/c7-6(8,9)4-14-17(12,13)15-5-1-2-16(10,11)3-5/h5H,1-4H2
InChIKeyKSBLYZFDRBIHIQ-UHFFFAOYSA-N
XLogP0.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane?
The IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane (CID 150861243) is 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane.
What is the SMILES notation for 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane?
The canonical SMILES for 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane is O=S1(=O)CCC(SS(=O)(=O)OCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane?
The InChIKey is KSBLYZFDRBIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O5S3/c7-6(8,9)4-14-17(12,13)15-5-1-2-16(10,11)3-5/h5H,1-4H2.
What are the key properties of 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane?
1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane has a molecular weight of 314.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2,2,2-trifluoroethoxysulfonylsulfanyl)thiolane is sourced from PubChem (CID 150861243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).