[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate

C13H14F12O5S — CID 58388557

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate
SMILESCC(O)(C1CC(OS(=O)(=O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C13H14F12O5S/c1-8(26,10(14,15)16)5-2-6(9(27,11(17,18)19)12(20,21)22)4-7(3-5)30-31(28,29)13(23,24)25/h5-7,26-27H,2-4H2,1H3
InChIKeyGSWJVHCKKNNZGQ-UHFFFAOYSA-N
MW510.29 g/mol
LogP3.81
Rot. Bonds4

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate (PubChem CID 58388557) has the molecular formula C13H14F12O5S and a molecular weight of 510.29 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate
PubChem CID58388557
Molecular FormulaC13H14F12O5S
Molecular Weight510.29 g/mol
Exact Mass510.04
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate
SMILESCC(O)(C1CC(OS(=O)(=O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C13H14F12O5S/c1-8(26,10(14,15)16)5-2-6(9(27,11(17,18)19)12(20,21)22)4-7(3-5)30-31(28,29)13(23,24)25/h5-7,26-27H,2-4H2,1H3
InChIKeyGSWJVHCKKNNZGQ-UHFFFAOYSA-N
XLogP3.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate (CID 58388557) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate is CC(O)(C1CC(OS(=O)(=O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is GSWJVHCKKNNZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F12O5S/c1-8(26,10(14,15)16)5-2-6(9(27,11(17,18)19)12(20,21)22)4-7(3-5)30-31(28,29)13(23,24)25/h5-7,26-27H,2-4H2,1H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate has a molecular weight of 510.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 58388557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).