(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate

C15H7F3O5S — CID 14493642

IUPAC(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C15H7F3O5S/c16-15(17,18)24(21,22)23-11-7-3-6-10-12(11)14(20)9-5-2-1-4-8(9)13(10)19/h1-7H
InChIKeyISSQTOVROQMHRF-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.69
Rot. Bonds2

About (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate

(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate (PubChem CID 14493642) has the molecular formula C15H7F3O5S and a molecular weight of 356.28 g/mol. Its IUPAC name is (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate
PubChem CID14493642
Molecular FormulaC15H7F3O5S
Molecular Weight356.28 g/mol
Exact Mass356.00
IUPAC Name(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C15H7F3O5S/c16-15(17,18)24(21,22)23-11-7-3-6-10-12(11)14(20)9-5-2-1-4-8(9)13(10)19/h1-7H
InChIKeyISSQTOVROQMHRF-UHFFFAOYSA-N
XLogP2.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate (CID 14493642) is (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate?
The InChIKey is ISSQTOVROQMHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O5S/c16-15(17,18)24(21,22)23-11-7-3-6-10-12(11)14(20)9-5-2-1-4-8(9)13(10)19/h1-7H.
What are the key properties of (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate?
(9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate has a molecular weight of 356.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14493642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).