methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

C24H23F3O5S — CID 21256004

IUPACmethyl 4-[1-[5,5,7-trimethyl-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)=C(C)CC2(C)C
InChIInChI=1S/C24H23F3O5S/c1-14-13-23(3,4)20-11-10-18(12-19(20)21(14)32-33(29,30)24(25,26)27)15(2)16-6-8-17(9-7-16)22(28)31-5/h6-12H,2,13H2,1,3-5H3
InChIKeyCHVKDIPBXZLSNJ-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.81
Rot. Bonds5

About methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 21256004) has the molecular formula C24H23F3O5S and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID21256004
Molecular FormulaC24H23F3O5S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Namemethyl 4-[1-[5,5,7-trimethyl-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)=C(C)CC2(C)C
InChIInChI=1S/C24H23F3O5S/c1-14-13-23(3,4)20-11-10-18(12-19(20)21(14)32-33(29,30)24(25,26)27)15(2)16-6-8-17(9-7-16)22(28)31-5/h6-12H,2,13H2,1,3-5H3
InChIKeyCHVKDIPBXZLSNJ-UHFFFAOYSA-N
XLogP5.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.81
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-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (CID 21256004) is methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-[5,5,7-trimethyl-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)=C(C)CC2(C)C.
What is the InChIKey of methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is CHVKDIPBXZLSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O5S/c1-14-13-23(3,4)20-11-10-18(12-19(20)21(14)32-33(29,30)24(25,26)27)15(2)16-6-8-17(9-7-16)22(28)31-5/h6-12H,2,13H2,1,3-5H3.
What are the key properties of methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 480.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5,5,7-trimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 21256004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).