methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

C23H21F3O5S — CID 18353483

IUPACmethyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2(C)C
InChIInChI=1S/C23H21F3O5S/c1-14(15-5-7-16(8-6-15)21(27)30-4)17-9-10-19-18(13-17)20(11-12-22(19,2)3)31-32(28,29)23(24,25)26/h5-11,13H,1,12H2,2-4H3
InChIKeyDAUAYSNEBNYAJP-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.42
Rot. Bonds5

About methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 18353483) has the molecular formula C23H21F3O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID18353483
Molecular FormulaC23H21F3O5S
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC Namemethyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2(C)C
InChIInChI=1S/C23H21F3O5S/c1-14(15-5-7-16(8-6-15)21(27)30-4)17-9-10-19-18(13-17)20(11-12-22(19,2)3)31-32(28,29)23(24,25)26/h5-11,13H,1,12H2,2-4H3
InChIKeyDAUAYSNEBNYAJP-UHFFFAOYSA-N
XLogP5.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (CID 18353483) is methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is C=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2(C)C.
What is the InChIKey of methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is DAUAYSNEBNYAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O5S/c1-14(15-5-7-16(8-6-15)21(27)30-4)17-9-10-19-18(13-17)20(11-12-22(19,2)3)31-32(28,29)23(24,25)26/h5-11,13H,1,12H2,2-4H3.
What are the key properties of methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 466.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 18353483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).