[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate

C22H17F3O5S — CID 102416394

IUPAC[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2c3c(c(OS(=O)(=O)C(F)(F)F)c4ccccc24)CCCC3=O)cc1
InChIInChI=1S/C22H17F3O5S/c1-29-14-11-9-13(10-12-14)19-15-5-2-3-6-16(15)21(30-31(27,28)22(23,24)25)17-7-4-8-18(26)20(17)19/h2-3,5-6,9-12H,4,7-8H2,1H3
InChIKeyORSIQCNCOOFDGN-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.26
Rot. Bonds4

About [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate

[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate (PubChem CID 102416394) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
PubChem CID102416394
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2c3c(c(OS(=O)(=O)C(F)(F)F)c4ccccc24)CCCC3=O)cc1
InChIInChI=1S/C22H17F3O5S/c1-29-14-11-9-13(10-12-14)19-15-5-2-3-6-16(15)21(30-31(27,28)22(23,24)25)17-7-4-8-18(26)20(17)19/h2-3,5-6,9-12H,4,7-8H2,1H3
InChIKeyORSIQCNCOOFDGN-UHFFFAOYSA-N
XLogP5.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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(5-Benzoyl-8-hydroxy-4-methoxy-naphthalen-1-yl)-phenyl-methanone
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CID 10757624
(4-Hexyloxynaphthalen-1-yl)naphthalen-1-ylmethanone
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8-Methoxybenzo[a]anthracene-7,12-dione
CID 625611

Frequently Asked Questions

What is the IUPAC name of [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The IUPAC name of [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate (CID 102416394) is [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate is COc1ccc(-c2c3c(c(OS(=O)(=O)C(F)(F)F)c4ccccc24)CCCC3=O)cc1.
What is the InChIKey of [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
The InChIKey is ORSIQCNCOOFDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-29-14-11-9-13(10-12-14)19-15-5-2-3-6-16(15)21(30-31(27,28)22(23,24)25)17-7-4-8-18(26)20(17)19/h2-3,5-6,9-12H,4,7-8H2,1H3.
What are the key properties of [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate?
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate has a molecular weight of 450.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).