[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate

C22H15F3O6S — CID 15983933

IUPAC[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)c(C)c1
InChIInChI=1S/C22H15F3O6S/c1-12-9-14(29-2)4-7-16(12)21-17-6-3-13(26)10-19(17)30-20-11-15(5-8-18(20)21)31-32(27,28)22(23,24)25/h3-11H,1-2H3
InChIKeyJAGJGCRRONXEKG-UHFFFAOYSA-N
MW464.42 g/mol
LogP5.11
Rot. Bonds4

About [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate

[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate (PubChem CID 15983933) has the molecular formula C22H15F3O6S and a molecular weight of 464.42 g/mol. Its IUPAC name is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate
PubChem CID15983933
Molecular FormulaC22H15F3O6S
Molecular Weight464.42 g/mol
Exact Mass464.05
IUPAC Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)c(C)c1
InChIInChI=1S/C22H15F3O6S/c1-12-9-14(29-2)4-7-16(12)21-17-6-3-13(26)10-19(17)30-20-11-15(5-8-18(20)21)31-32(27,28)22(23,24)25/h3-11H,1-2H3
InChIKeyJAGJGCRRONXEKG-UHFFFAOYSA-N
XLogP5.11
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[9-(4-Methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 11947948
3,4-Dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 10594917
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 57402877
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 134147000
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
CID 134154747
5,7-Dimethoxy-2-oxo-2h-chromen-4-yl trifluoromethanesulfonate
CID 10594259
3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl methanesulfonate
CID 3473251
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-phenylpenta-1,4-dien-3-one
CID 57399347
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 134137892
6-Hydroxy-9-o-toluylxanthen-3-one
CID 25033550
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 56951559
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 57390605

Frequently Asked Questions

What is the IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate (CID 15983933) is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)c(C)c1.
What is the InChIKey of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate?
The InChIKey is JAGJGCRRONXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O6S/c1-12-9-14(29-2)4-7-16(12)21-17-6-3-13(26)10-19(17)30-20-11-15(5-8-18(20)21)31-32(27,28)22(23,24)25/h3-11H,1-2H3.
What are the key properties of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate?
[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate has a molecular weight of 464.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).