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

C23H11F3O5S — CID 58757844

IUPAC(6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cc3ccccc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21
InChIInChI=1S/C23H11F3O5S/c24-23(25,26)32(29,30)31-16-6-5-14-10-19-20(11-15(14)7-16)22(28)18-9-13-4-2-1-3-12(13)8-17(18)21(19)27/h1-11H
InChIKeyFBEZAMPLVXHKHD-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.00
Rot. Bonds2

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

(6,13-dioxopentacen-2-yl) trifluoromethanesulfonate (PubChem CID 58757844) has the molecular formula C23H11F3O5S and a molecular weight of 456.40 g/mol. Its IUPAC name is (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
PubChem CID58757844
Molecular FormulaC23H11F3O5S
Molecular Weight456.40 g/mol
Exact Mass456.03
IUPAC Name(6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cc3ccccc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21
InChIInChI=1S/C23H11F3O5S/c24-23(25,26)32(29,30)31-16-6-5-14-10-19-20(11-15(14)7-16)22(28)18-9-13-4-2-1-3-12(13)8-17(18)21(19)27/h1-11H
InChIKeyFBEZAMPLVXHKHD-UHFFFAOYSA-N
XLogP5.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 55.00
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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Related Compounds

2,10-Dihydroxy-dibenzo[a,j]perylene-8,16-dione
CID 9887992
Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
[9,10-Dioxo-4-[3-(trifluoromethyl)phenyl]-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391505
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
11-Butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione
CID 11728987
5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11098384
Anthraquinone triflate
CID 14493642
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
Trifluoromethanesulfonate 6-methyl-5-oxo-5,6,7,8-tetrahydro-naphthalene-2-ylester
CID 23158226
Potassium 2-benzoyl-6-naphthyl sulphate
CID 23704364
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
2-Naphthacyl triflate
CID 87690553

Frequently Asked Questions

What is the IUPAC name of (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate (CID 58757844) is (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate is O=C1c2cc3ccccc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21.
What is the InChIKey of (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
The InChIKey is FBEZAMPLVXHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F3O5S/c24-23(25,26)32(29,30)31-16-6-5-14-10-19-20(11-15(14)7-16)22(28)18-9-13-4-2-1-3-12(13)8-17(18)21(19)27/h1-11H.
What are the key properties of (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate?
(6,13-dioxopentacen-2-yl) trifluoromethanesulfonate has a molecular weight of 456.40 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,13-dioxopentacen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).