[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate

C20H15F3O5S — CID 102455479

IUPAC[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(C(C)=O)c(OS(=O)(=O)C(F)(F)F)c3ccccc23)cc1
InChIInChI=1S/C20H15F3O5S/c1-12(24)17-11-18(13-7-9-14(27-2)10-8-13)15-5-3-4-6-16(15)19(17)28-29(25,26)20(21,22)23/h3-11H,1-2H3
InChIKeyOUQHZPHGMLWEGK-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.95
Rot. Bonds5

About [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate

[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 102455479) has the molecular formula C20H15F3O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID102455479
Molecular FormulaC20H15F3O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(C(C)=O)c(OS(=O)(=O)C(F)(F)F)c3ccccc23)cc1
InChIInChI=1S/C20H15F3O5S/c1-12(24)17-11-18(13-7-9-14(27-2)10-8-13)15-5-3-4-6-16(15)19(17)28-29(25,26)20(21,22)23/h3-11H,1-2H3
InChIKeyOUQHZPHGMLWEGK-UHFFFAOYSA-N
XLogP4.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.95
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

Beta-Naphthoflavone
CID 2361
Alpha-Naphthoflavone
CID 11790
C.I. Vat Green 1
CID 31410
3-Methoxy-7H-benz(de)anthracen-7-one
CID 77267
1-(6-Methoxy-2-naphthalenyl)-1-propanone
CID 75913
1-Methoxy-9,10-anthracenedione
CID 6707
Methyl 3-Methoxy-2-naphthoate
CID 296952
9,10-Anthracenedione, 1,5-dimethoxy-
CID 22952
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
2-(4-Methoxyphenyl)benzo[h]chromen-4-one
CID 97548
4H-Naphtho(2,3-b)pyran-4-one, 2-phenyl-
CID 623342

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 102455479) is [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate is COc1ccc(-c2cc(C(C)=O)c(OS(=O)(=O)C(F)(F)F)c3ccccc23)cc1.
What is the InChIKey of [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is OUQHZPHGMLWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S/c1-12(24)17-11-18(13-7-9-14(27-2)10-8-13)15-5-3-4-6-16(15)19(17)28-29(25,26)20(21,22)23/h3-11H,1-2H3.
What are the key properties of [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
[2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 424.40 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).