(9-oxofluoren-1-yl) trifluoromethanesulfonate

C14H7F3O4S — CID 56693717

IUPAC(9-oxofluoren-1-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2-c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C14H7F3O4S/c15-14(16,17)22(19,20)21-11-7-3-6-9-8-4-1-2-5-10(8)13(18)12(9)11/h1-7H
InChIKeyJMQLGXMNYYDCQY-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.13
Rot. Bonds2

About (9-oxofluoren-1-yl) trifluoromethanesulfonate

(9-oxofluoren-1-yl) trifluoromethanesulfonate (PubChem CID 56693717) has the molecular formula C14H7F3O4S and a molecular weight of 328.27 g/mol. Its IUPAC name is (9-oxofluoren-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-oxofluoren-1-yl) trifluoromethanesulfonate
PubChem CID56693717
Molecular FormulaC14H7F3O4S
Molecular Weight328.27 g/mol
Exact Mass328.00
IUPAC Name(9-oxofluoren-1-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2-c2cccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C14H7F3O4S/c15-14(16,17)22(19,20)21-11-7-3-6-9-8-4-1-2-5-10(8)13(18)12(9)11/h1-7H
InChIKeyJMQLGXMNYYDCQY-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (9-oxofluoren-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-oxofluoren-1-yl) trifluoromethanesulfonate (CID 56693717) is (9-oxofluoren-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-oxofluoren-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-oxofluoren-1-yl) trifluoromethanesulfonate is O=C1c2ccccc2-c2cccc(OS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of (9-oxofluoren-1-yl) trifluoromethanesulfonate?
The InChIKey is JMQLGXMNYYDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3O4S/c15-14(16,17)22(19,20)21-11-7-3-6-9-8-4-1-2-5-10(8)13(18)12(9)11/h1-7H.
What are the key properties of (9-oxofluoren-1-yl) trifluoromethanesulfonate?
(9-oxofluoren-1-yl) trifluoromethanesulfonate has a molecular weight of 328.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxofluoren-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 56693717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).