[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

C8H10F6O6S2 — CID 87649949

IUPAC[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC(OS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-2-1-3-6(4-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2
InChIKeyAUCWGTCRMQQXFG-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.03
Rot. Bonds4

About [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (PubChem CID 87649949) has the molecular formula C8H10F6O6S2 and a molecular weight of 380.28 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
PubChem CID87649949
Molecular FormulaC8H10F6O6S2
Molecular Weight380.28 g/mol
Exact Mass379.98
IUPAC Name[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC(OS(=O)(=O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-2-1-3-6(4-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2
InChIKeyAUCWGTCRMQQXFG-UHFFFAOYSA-N
XLogP2.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2-Bistrifluoromethylsulfonyloxycyclohexane
CID 13214238
[4-(Trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 87650488
[3-(2,2,2-Trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate
CID 87650543
6-(Trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89440168
5-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 89440464
[Cyclohexyloxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
CID 139829051
[(3-Methoxycyclohexyl)oxy-(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
CID 140428472
[2,3-Bis(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 140440702
Aluminum;3-methoxycyclohexan-1-olate;bis(trifluoromethanesulfonate)
CID 158907153
[(1S,2R)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 11036272
[(1R,2R)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 13214239
[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 101083441

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (CID 87649949) is [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is O=S(=O)(OC1CCCC(OS(=O)(=O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is AUCWGTCRMQQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-2-1-3-6(4-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2.
What are the key properties of [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
[3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate has a molecular weight of 380.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 87649949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).