[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate

C26H33F3O6SSi — CID 162538248

IUPAC[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C2(CCO[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)C(F)(F)F)=Cc3cccc(OC)c32)c1
InChIInChI=1S/C26H33F3O6SSi/c1-24(2,3)37(6,7)34-15-14-25(19-11-9-12-20(17-19)32-4)22(35-36(30,31)26(27,28)29)16-18-10-8-13-21(33-5)23(18)25/h8-13,16-17H,14-15H2,1-7H3
InChIKeyMWAGTZDMESQDJH-UHFFFAOYSA-N
MW558.69 g/mol
LogP6.62
Rot. Bonds9

About [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate

[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate (PubChem CID 162538248) has the molecular formula C26H33F3O6SSi and a molecular weight of 558.69 g/mol. Its IUPAC name is [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate
PubChem CID162538248
Molecular FormulaC26H33F3O6SSi
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C2(CCO[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)C(F)(F)F)=Cc3cccc(OC)c32)c1
InChIInChI=1S/C26H33F3O6SSi/c1-24(2,3)37(6,7)34-15-14-25(19-11-9-12-20(17-19)32-4)22(35-36(30,31)26(27,28)29)16-18-10-8-13-21(33-5)23(18)25/h8-13,16-17H,14-15H2,1-7H3
InChIKeyMWAGTZDMESQDJH-UHFFFAOYSA-N
XLogP6.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate (CID 162538248) is [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate is COc1cccc(C2(CCO[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)C(F)(F)F)=Cc3cccc(OC)c32)c1.
What is the InChIKey of [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate?
The InChIKey is MWAGTZDMESQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O6SSi/c1-24(2,3)37(6,7)34-15-14-25(19-11-9-12-20(17-19)32-4)22(35-36(30,31)26(27,28)29)16-18-10-8-13-21(33-5)23(18)25/h8-13,16-17H,14-15H2,1-7H3.
What are the key properties of [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate?
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate has a molecular weight of 558.69 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methoxy-1-(3-methoxyphenyl)inden-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162538248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).