[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate

C8H12F6O6S4 — CID 11733002

IUPAC[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS12CCCS1(OS(=O)(=O)C(F)(F)F)CCC2)C(F)(F)F
InChIInChI=1S/C8H12F6O6S4/c9-7(10,11)23(15,16)19-21-3-1-4-22(21,6-2-5-21)20-24(17,18)8(12,13)14/h1-6H2
InChIKeyUSEPCFCNPQJNQZ-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.88
Rot. Bonds4

About [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate

[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate (PubChem CID 11733002) has the molecular formula C8H12F6O6S4 and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate
PubChem CID11733002
Molecular FormulaC8H12F6O6S4
Molecular Weight446.43 g/mol
Exact Mass445.94
IUPAC Name[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS12CCCS1(OS(=O)(=O)C(F)(F)F)CCC2)C(F)(F)F
InChIInChI=1S/C8H12F6O6S4/c9-7(10,11)23(15,16)19-21-3-1-4-22(21,6-2-5-21)20-24(17,18)8(12,13)14/h1-6H2
InChIKeyUSEPCFCNPQJNQZ-UHFFFAOYSA-N
XLogP2.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(Trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate
CID 134882239
2,2,3,4,5-Pentafluorothiolane 1,1-dioxide;2,3,3,4,4-pentafluorothiolane 1,1-dioxide
CID 118020485
2,2,3,4,4-Pentafluoro-3-(fluoromethyl)thiolane 1,1-dioxide;2,2,3,4,5-pentafluoro-3-(fluoromethyl)thiolane 1,1-dioxide
CID 161529243
4-(Difluoromethyl)-2,2,4,5-tetrafluorothiolane 1,1-dioxide;4-(difluoromethyl)-2,3,3,4-tetrafluorothiolane 1,1-dioxide
CID 174784857
3-(Difluoromethyl)-2,3,4,4-tetrafluorothiolane 1,1-dioxide;thiolane 1,1-dioxide
CID 175415039
5-Thioniatelluroniabicyclo[3.3.0]octane bis(trifluoromethanesulfonate)
CID 139091438
1-Thionia-5lambda4-tellurabicyclo[3.3.0]octan-5-yl trifluoromethanesulfonate
CID 139091439

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate (CID 11733002) is [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS12CCCS1(OS(=O)(=O)C(F)(F)F)CCC2)C(F)(F)F.
What is the InChIKey of [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate?
The InChIKey is USEPCFCNPQJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S4/c9-7(10,11)23(15,16)19-21-3-1-4-22(21,6-2-5-21)20-24(17,18)8(12,13)14/h1-6H2.
What are the key properties of [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate?
[5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate has a molecular weight of 446.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethylsulfonyloxy)-1λ4,5λ4-dithiabicyclo[3.3.0]octan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11733002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).