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

C23H12F6O9S2 — CID 53392926

IUPAC[4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H12F6O9S2/c1-36-12-8-6-11(7-9-12)15-10-16(37-39(32,33)22(24,25)26)21(38-40(34,35)23(27,28)29)18-17(15)19(30)13-4-2-3-5-14(13)20(18)31/h2-10H,1H3
InChIKeyZYBNWXSKPGLSIG-UHFFFAOYSA-N
MW610.46 g/mol
LogP4.59
Rot. Bonds6

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

[4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 53392926) has the molecular formula C23H12F6O9S2 and a molecular weight of 610.46 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID53392926
Molecular FormulaC23H12F6O9S2
Molecular Weight610.46 g/mol
Exact Mass609.98
IUPAC Name[4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H12F6O9S2/c1-36-12-8-6-11(7-9-12)15-10-16(37-39(32,33)22(24,25)26)21(38-40(34,35)23(27,28)29)18-17(15)19(30)13-4-2-3-5-14(13)20(18)31/h2-10H,1H3
InChIKeyZYBNWXSKPGLSIG-UHFFFAOYSA-N
XLogP4.59
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 53392926) is [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is COc1ccc(-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-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is ZYBNWXSKPGLSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6O9S2/c1-36-12-8-6-11(7-9-12)15-10-16(37-39(32,33)22(24,25)26)21(38-40(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-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 610.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53392926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).