[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate

C27H14F6O6S2 — CID 11490441

IUPAC[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc21)C(F)(F)F
InChIInChI=1S/C27H14F6O6S2/c28-26(29,30)40(34,35)38-15-9-11-19-17-5-1-3-7-21(17)25(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(14-24(20)25)39-41(36,37)27(31,32)33/h1-14H
InChIKeyYZDLSMZOUPGXIX-UHFFFAOYSA-N
MW612.53 g/mol
LogP6.49
Rot. Bonds4

About [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate

[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate (PubChem CID 11490441) has the molecular formula C27H14F6O6S2 and a molecular weight of 612.53 g/mol. Its IUPAC name is [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate
PubChem CID11490441
Molecular FormulaC27H14F6O6S2
Molecular Weight612.53 g/mol
Exact Mass612.01
IUPAC Name[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc21)C(F)(F)F
InChIInChI=1S/C27H14F6O6S2/c28-26(29,30)40(34,35)38-15-9-11-19-17-5-1-3-7-21(17)25(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(14-24(20)25)39-41(36,37)27(31,32)33/h1-14H
InChIKeyYZDLSMZOUPGXIX-UHFFFAOYSA-N
XLogP6.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 56.49
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 [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate?
The IUPAC name of [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate (CID 11490441) is [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc21)C(F)(F)F.
What is the InChIKey of [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate?
The InChIKey is YZDLSMZOUPGXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F6O6S2/c28-26(29,30)40(34,35)38-15-9-11-19-17-5-1-3-7-21(17)25(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(14-24(20)25)39-41(36,37)27(31,32)33/h1-14H.
What are the key properties of [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate?
[2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate has a molecular weight of 612.53 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-(trifluoromethylsulfonyloxy)-9,9'-spirobi[fluorene]-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11490441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).