ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

C25H25F3O5S — CID 54496058

IUPACethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OCC)cc1)c1cc2c(cc1C)C(C)(C)CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H25F3O5S/c1-6-32-23(29)18-9-7-17(8-10-18)16(3)19-14-20-21(13-15(19)2)24(4,5)12-11-22(20)33-34(30,31)25(26,27)28/h7-11,13-14H,3,6,12H2,1-2,4-5H3
InChIKeyXZEURYXWGBPJHQ-UHFFFAOYSA-N
MW494.53 g/mol
LogP6.12
Rot. Bonds6

About ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 54496058) has the molecular formula C25H25F3O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID54496058
Molecular FormulaC25H25F3O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Nameethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OCC)cc1)c1cc2c(cc1C)C(C)(C)CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H25F3O5S/c1-6-32-23(29)18-9-7-17(8-10-18)16(3)19-14-20-21(13-15(19)2)24(4,5)12-11-22(20)33-34(30,31)25(26,27)28/h7-11,13-14H,3,6,12H2,1-2,4-5H3
InChIKeyXZEURYXWGBPJHQ-UHFFFAOYSA-N
XLogP6.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.12
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 ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (CID 54496058) is ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is C=C(c1ccc(C(=O)OCC)cc1)c1cc2c(cc1C)C(C)(C)CC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is XZEURYXWGBPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S/c1-6-32-23(29)18-9-7-17(8-10-18)16(3)19-14-20-21(13-15(19)2)24(4,5)12-11-22(20)33-34(30,31)25(26,27)28/h7-11,13-14H,3,6,12H2,1-2,4-5H3.
What are the key properties of ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 494.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3,5,5-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 54496058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).