methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C20H15F3O6S — CID 102104167

IUPACmethyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(OC)cc3)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F3O6S/c1-27-16-7-5-12(6-8-16)13-3-4-14-11-18(29-30(25,26)20(21,22)23)17(19(24)28-2)10-15(14)9-13/h3-11H,1-2H3
InChIKeyQQPITYWVFIHPFX-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.53
Rot. Bonds5

About methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 102104167) has the molecular formula C20H15F3O6S and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID102104167
Molecular FormulaC20H15F3O6S
Molecular Weight440.40 g/mol
Exact Mass440.05
IUPAC Namemethyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(OC)cc3)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F3O6S/c1-27-16-7-5-12(6-8-16)13-3-4-14-11-18(29-30(25,26)20(21,22)23)17(19(24)28-2)10-15(14)9-13/h3-11H,1-2H3
InChIKeyQQPITYWVFIHPFX-UHFFFAOYSA-N
XLogP4.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-Methoxy-2-naphthoic acid
CID 70161
Methyl 3-Methoxy-2-naphthoate
CID 296952
Phenyl 2-hydroxy-3-naphthoate
CID 81680
3,5-Dimethoxy-2-naphthoic acid
CID 1253521
Mcl-1 inhibitor 10
CID 76321885
3-(2-Methoxyphenyl)benzo[f]chromen-1-one
CID 688681
(E)-1-(2-ethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 118732198
Cyp1B1-IN-2
CID 137636500
3-Methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester
CID 1204410
Methyl 3,5-dimethoxy-2-naphthoate
CID 1511131
2-Methoxy-1-naphthoic acid
CID 70356
3-Hydroxy-7-methoxy-2-naphthoic Acid
CID 608330

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 102104167) is methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc2cc(-c3ccc(OC)cc3)ccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is QQPITYWVFIHPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O6S/c1-27-16-7-5-12(6-8-16)13-3-4-14-11-18(29-30(25,26)20(21,22)23)17(19(24)28-2)10-15(14)9-13/h3-11H,1-2H3.
What are the key properties of methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 102104167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).