[4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

C8H10F6O6S2 — CID 87650488

IUPAC[4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCC(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2
InChIKeyOWHGMVSUMSIPIP-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.03
Rot. Bonds4

About [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate

[4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (PubChem CID 87650488) has the molecular formula C8H10F6O6S2 and a molecular weight of 380.28 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
PubChem CID87650488
Molecular FormulaC8H10F6O6S2
Molecular Weight380.28 g/mol
Exact Mass379.98
IUPAC Name[4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCC(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2
InChIKeyOWHGMVSUMSIPIP-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-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
1,2-Bistrifluoromethylsulfonyloxycyclohexane
CID 13214238
(2-Fluorocyclohexyl) trifluoromethanesulfonate
CID 14568555
Cyclohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 17809734
(3-Fluorocyclohexyl) trifluoromethanesulfonate
CID 87154424
(4-Fluorocyclohexyl) trifluoromethanesulfonate
CID 87155534
[3-(Trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 87649949
[4-(2,2,2-Trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate
CID 87649978
[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate
CID 87766433
Cyclohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87803673
5-(Trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
CID 89440561
(2,2-Difluorocyclohexyl) trifluoromethanesulfonate
CID 134300032

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate (CID 87650488) is [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is O=S(=O)(OC1CCC(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is OWHGMVSUMSIPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h5-6H,1-4H2.
What are the key properties of [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate?
[4-(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 [4-(trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 87650488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).