[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

C8H10F6O6S2 — CID 101083441

IUPAC[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6(5)20-22(17,18)8(12,13)14/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKeyKNIZZCJXOUJDPL-WDSKDSINSA-N
MW380.28 g/mol
LogP2.03
Rot. Bonds4

About [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (PubChem CID 101083441) has the molecular formula C8H10F6O6S2 and a molecular weight of 380.28 g/mol. Its IUPAC name is [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
PubChem CID101083441
Molecular FormulaC8H10F6O6S2
Molecular Weight380.28 g/mol
Exact Mass379.98
IUPAC Name[(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6(5)20-22(17,18)8(12,13)14/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKeyKNIZZCJXOUJDPL-WDSKDSINSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (CID 101083441) is [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is KNIZZCJXOUJDPL-WDSKDSINSA-N. The full InChI is InChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6(5)20-22(17,18)8(12,13)14/h5-6H,1-4H2/t5-,6-/m0/s1.
What are the key properties of [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
[(1S,2S)-2-(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 [(1S,2S)-2-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 101083441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).