[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate

C10H16F6O6S4 — CID 134882239

IUPAC[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(S2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C10H16F6O6S4/c11-9(12,13)25(17,18)21-23(5-1-2-6-23)24(7-3-4-8-24)22-26(19,20)10(14,15)16/h1-8H2
InChIKeyBXCMPOZZCGJHPS-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.66
Rot. Bonds5

About [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate

[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 134882239) has the molecular formula C10H16F6O6S4 and a molecular weight of 474.49 g/mol. Its IUPAC name is [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate
PubChem CID134882239
Molecular FormulaC10H16F6O6S4
Molecular Weight474.49 g/mol
Exact Mass473.97
IUPAC Name[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(S2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C10H16F6O6S4/c11-9(12,13)25(17,18)21-23(5-1-2-6-23)24(7-3-4-8-24)22-26(19,20)10(14,15)16/h1-8H2
InChIKeyBXCMPOZZCGJHPS-UHFFFAOYSA-N
XLogP3.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.66
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

1,5-Dithioniabicyclo-[3.3.0]octane-bis(trifluoromethanesulfonate)
CID 11733002
1,3-Bis(thiolan-1-ium-1-yl)propan-2-one;trifluoromethanesulfonate
CID 87458284
2,2,3,4,5-Pentafluorothiolane 1,1-dioxide;2,3,3,4,4-pentafluorothiolane 1,1-dioxide
CID 118020485
N-(1-butylthiolan-1-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 140074105
[1-[2-Oxo-3-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]propyl]thiolan-1-yl] trifluoromethanesulfonate
CID 140430196
2-Fluoro-4-(trifluoromethyl)thiolane 1,1-dioxide;3-fluoro-4-(trifluoromethyl)thiolane 1,1-dioxide
CID 158001040
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
2,2,4,5-Tetrafluoro-4-(trifluoromethyl)thiolane 1,1-dioxide;2,3,3,4-tetrafluoro-4-(trifluoromethyl)thiolane 1,1-dioxide
CID 174784959
3-(Difluoromethyl)-2,3,4,4-tetrafluorothiolane 1,1-dioxide;thiolane 1,1-dioxide
CID 175415039
2,2,4,5-Tetrafluoro-4-methylthiolane 1,1-dioxide;2,3,3,4-tetrafluoro-4-methylthiolane 1,1-dioxide
CID 175415040
Dicyclopentyl(trifluoromethylsulfonyl)sulfanium;trifluoromethanesulfonate
CID 10671336

Frequently Asked Questions

What is the IUPAC name of [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate (CID 134882239) is [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(S2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F.
What is the InChIKey of [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is BXCMPOZZCGJHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O6S4/c11-9(12,13)25(17,18)21-23(5-1-2-6-23)24(7-3-4-8-24)22-26(19,20)10(14,15)16/h1-8H2.
What are the key properties of [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 474.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134882239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).