[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate

C17H19F3O4SSi — CID 132547025

IUPAC[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O4SSi/c1-23-13-10-8-12(9-11-13)14-6-5-7-15(26(2,3)4)16(14)24-25(21,22)17(18,19)20/h5-11H,1-4H3
InChIKeyDIEADMOGLZESSN-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate

[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate (PubChem CID 132547025) has the molecular formula C17H19F3O4SSi and a molecular weight of 404.48 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate
PubChem CID132547025
Molecular FormulaC17H19F3O4SSi
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O4SSi/c1-23-13-10-8-12(9-11-13)14-6-5-7-15(26(2,3)4)16(14)24-25(21,22)17(18,19)20/h5-11H,1-4H3
InChIKeyDIEADMOGLZESSN-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
6-(4-Methoxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729379
6-[4-(Trifluoromethoxy)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729381
3-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
CID 145951982
5-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957354
Tert-butyl-[4-[2-(3-methoxyphenyl)ethyl]phenoxy]-dimethylsilane
CID 10066004
4-(Trifluoromethoxy)-4'-methoxy-1,1'-biphenyl
CID 11173203
(3-(2-Methoxy-5-methylphenyl)-3-phenylpropyl) methanesulfonate
CID 49844061
(E)-11,12-Dimethoxy-8-methyl-10-methylene-5,6,9,10-tetrahydrodibenzo[a,c][10]annulen-3-yl trifluoromethanesulfonate
CID 66557209
7-(4-methoxyphenyl)-3H-1,2lambda6-benzoxathiepine 2,2-dioxide
CID 168294137
9-(4-methoxyphenyl)-3H-1,2lambda6-benzoxathiepine 2,2-dioxide
CID 168296443
Trifluoro-methanesulfonic acid (Z)-1-(4-methoxy-phenyl)-2-phenyl-2-trifluoromethanesulfonyloxy-vinyl ester
CID 13270841

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate (CID 132547025) is [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate is COc1ccc(-c2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The InChIKey is DIEADMOGLZESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4SSi/c1-23-13-10-8-12(9-11-13)14-6-5-7-15(26(2,3)4)16(14)24-25(21,22)17(18,19)20/h5-11H,1-4H3.
What are the key properties of [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate?
[2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate has a molecular weight of 404.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 132547025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).