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

C23H21F3O5S — CID 15517724

IUPACmethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C23H21F3O5S/c1-22(2)13-12-20(31-32(28,29)23(24,25)26)18-14-16(8-11-19(18)22)5-4-15-6-9-17(10-7-15)21(27)30-3/h4-12,14H,13H2,1-3H3/b5-4+
InChIKeyVCCAQJIGEWOOLB-SNAWJCMRSA-N
MW466.48 g/mol
LogP5.53
Rot. Bonds5

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

methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 15517724) has the molecular formula C23H21F3O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID15517724
Molecular FormulaC23H21F3O5S
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC Namemethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C23H21F3O5S/c1-22(2)13-12-20(31-32(28,29)23(24,25)26)18-14-16(8-11-19(18)22)5-4-15-6-9-17(10-7-15)21(27)30-3/h4-12,14H,13H2,1-3H3/b5-4+
InChIKeyVCCAQJIGEWOOLB-SNAWJCMRSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'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-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (CID 15517724) is methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is VCCAQJIGEWOOLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21F3O5S/c1-22(2)13-12-20(31-32(28,29)23(24,25)26)18-14-16(8-11-19(18)22)5-4-15-6-9-17(10-7-15)21(27)30-3/h4-12,14H,13H2,1-3H3/b5-4+.
What are the key properties of methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 466.48 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 15517724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).