(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate

C23H11F3O6S — CID 88946441

IUPAC(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(O)cc3cc21
InChIInChI=1S/C23H11F3O6S/c24-23(25,26)33(30,31)32-16-4-2-12-8-18-20(10-14(12)6-16)22(29)17-7-11-1-3-15(27)5-13(11)9-19(17)21(18)28/h1-10,27H
InChIKeyGGJOLTBEGZGVKY-UHFFFAOYSA-N
MW472.40 g/mol
LogP4.70
Rot. Bonds2

About (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate

(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate (PubChem CID 88946441) has the molecular formula C23H11F3O6S and a molecular weight of 472.40 g/mol. Its IUPAC name is (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
PubChem CID88946441
Molecular FormulaC23H11F3O6S
Molecular Weight472.40 g/mol
Exact Mass472.02
IUPAC Name(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(O)cc3cc21
InChIInChI=1S/C23H11F3O6S/c24-23(25,26)33(30,31)32-16-4-2-12-8-18-20(10-14(12)6-16)22(29)17-7-11-1-3-15(27)5-13(11)9-19(17)21(18)28/h1-10,27H
InChIKeyGGJOLTBEGZGVKY-UHFFFAOYSA-N
XLogP4.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate (CID 88946441) is (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate is O=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(O)cc3cc21.
What is the InChIKey of (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The InChIKey is GGJOLTBEGZGVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F3O6S/c24-23(25,26)33(30,31)32-16-4-2-12-8-18-20(10-14(12)6-16)22(29)17-7-11-1-3-15(27)5-13(11)9-19(17)21(18)28/h1-10,27H.
What are the key properties of (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate has a molecular weight of 472.40 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88946441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).