[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

C16H8F6O6S2 — CID 25034579

IUPAC[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cc3cccc(OS(=O)(=O)C(F)(F)F)c3cc12)C(F)(F)F
InChIInChI=1S/C16H8F6O6S2/c17-15(18,19)29(23,24)27-13-5-1-3-9-7-10-4-2-6-14(12(10)8-11(9)13)28-30(25,26)16(20,21)22/h1-8H
InChIKeyWQBJIDNDXJAPGR-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.45
Rot. Bonds4

About [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (PubChem CID 25034579) has the molecular formula C16H8F6O6S2 and a molecular weight of 474.36 g/mol. Its IUPAC name is [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
PubChem CID25034579
Molecular FormulaC16H8F6O6S2
Molecular Weight474.36 g/mol
Exact Mass473.97
IUPAC Name[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2cc3cccc(OS(=O)(=O)C(F)(F)F)c3cc12)C(F)(F)F
InChIInChI=1S/C16H8F6O6S2/c17-15(18,19)29(23,24)27-13-5-1-3-9-7-10-4-2-6-14(12(10)8-11(9)13)28-30(25,26)16(20,21)22/h1-8H
InChIKeyWQBJIDNDXJAPGR-UHFFFAOYSA-N
XLogP4.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (CID 25034579) is [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2cc3cccc(OS(=O)(=O)C(F)(F)F)c3cc12)C(F)(F)F.
What is the InChIKey of [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The InChIKey is WQBJIDNDXJAPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O6S2/c17-15(18,19)29(23,24)27-13-5-1-3-9-7-10-4-2-6-14(12(10)8-11(9)13)28-30(25,26)16(20,21)22/h1-8H.
What are the key properties of [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
[8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate has a molecular weight of 474.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 25034579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).