[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

C23H12F6O8S2 — CID 53391503

IUPAC[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H12F6O8S2/c1-11-6-8-12(9-7-11)15-10-16(36-38(32,33)22(24,25)26)21(37-39(34,35)23(27,28)29)18-17(15)19(30)13-4-2-3-5-14(13)20(18)31/h2-10H,1H3
InChIKeyDTXFVTHCHLXPKK-UHFFFAOYSA-N
MW594.46 g/mol
LogP4.89
Rot. Bonds5

About [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 53391503) has the molecular formula C23H12F6O8S2 and a molecular weight of 594.46 g/mol. Its IUPAC name is [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID53391503
Molecular FormulaC23H12F6O8S2
Molecular Weight594.46 g/mol
Exact Mass593.99
IUPAC Name[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H12F6O8S2/c1-11-6-8-12(9-7-11)15-10-16(36-38(32,33)22(24,25)26)21(37-39(34,35)23(27,28)29)18-17(15)19(30)13-4-2-3-5-14(13)20(18)31/h2-10H,1H3
InChIKeyDTXFVTHCHLXPKK-UHFFFAOYSA-N
XLogP4.89
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,2-Dihydroxy-3-(4-hydroxyphenyl)anthracene-9,10-dione
CID 168294471
Bis(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 46196945
[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
Anthraquinone triflate
CID 14493642
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 52912901
[9,10-Dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 52920669
Tris(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2,4-triyl ester
CID 53392750
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
[12-Oxo-10-(trifluoromethylsulfonyloxy)-3-tetracyclo[11.4.1.02,11.04,9]octadeca-2,4,6,8,10,13(18),14,16-octaenyl] trifluoromethanesulfonate
CID 135017607
1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate
CID 139085416

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 53391503) is [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is Cc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is DTXFVTHCHLXPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6O8S2/c1-11-6-8-12(9-7-11)15-10-16(36-38(32,33)22(24,25)26)21(37-39(34,35)23(27,28)29)18-17(15)19(30)13-4-2-3-5-14(13)20(18)31/h2-10H,1H3.
What are the key properties of [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 594.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53391503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).