[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

C22H26F4O3SSi — CID 174156546

IUPAC[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1cccc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H26F4O3SSi/c1-14(2)31(15(3)4,16(5)6)13-12-17-8-7-9-18-19(23)10-11-20(21(17)18)29-30(27,28)22(24,25)26/h7-11,14-16H,1-6H3
InChIKeyCAYPWPLCFCIZOY-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.78
Rot. Bonds5

About [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate

[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 174156546) has the molecular formula C22H26F4O3SSi and a molecular weight of 474.59 g/mol. Its IUPAC name is [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID174156546
Molecular FormulaC22H26F4O3SSi
Molecular Weight474.59 g/mol
Exact Mass474.13
IUPAC Name[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1cccc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H26F4O3SSi/c1-14(2)31(15(3)4,16(5)6)13-12-17-8-7-9-18-19(23)10-11-20(21(17)18)29-30(27,28)22(24,25)26/h7-11,14-16H,1-6H3
InChIKeyCAYPWPLCFCIZOY-UHFFFAOYSA-N
XLogP6.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (CID 174156546) is [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](C#Cc1cccc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C.
What is the InChIKey of [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is CAYPWPLCFCIZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4O3SSi/c1-14(2)31(15(3)4,16(5)6)13-12-17-8-7-9-18-19(23)10-11-20(21(17)18)29-30(27,28)22(24,25)26/h7-11,14-16H,1-6H3.
What are the key properties of [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 474.59 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174156546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).