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

C22H27F3O3SSi — CID 134961833

IUPAC[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H27F3O3SSi/c1-15(2)30(16(3)4,17(5)6)14-13-19-10-7-9-18-11-8-12-20(21(18)19)28-29(26,27)22(23,24)25/h7-12,15-17H,1-6H3
InChIKeyJXWADDSIWLIGBW-UHFFFAOYSA-N
MW456.60 g/mol
LogP6.64
Rot. Bonds5

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

[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 134961833) has the molecular formula C22H27F3O3SSi and a molecular weight of 456.60 g/mol. Its IUPAC name is [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID134961833
Molecular FormulaC22H27F3O3SSi
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](C#Cc1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C
InChIInChI=1S/C22H27F3O3SSi/c1-15(2)30(16(3)4,17(5)6)14-13-19-10-7-9-18-11-8-12-20(21(18)19)28-29(26,27)22(23,24)25/h7-12,15-17H,1-6H3
InChIKeyJXWADDSIWLIGBW-UHFFFAOYSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.64
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 [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (CID 134961833) is [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](C#Cc1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C.
What is the InChIKey of [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is JXWADDSIWLIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O3SSi/c1-15(2)30(16(3)4,17(5)6)14-13-19-10-7-9-18-11-8-12-20(21(18)19)28-29(26,27)22(23,24)25/h7-12,15-17H,1-6H3.
What are the key properties of [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 456.60 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).