[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane

C37H49F3O6SSi2 — CID 159302002

IUPAC[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane
SMILESC.C=CC[Si](CC=C)(OCC)c1ccc(-c2ccc(OC)cc2)cc1.C=CC[Si](CC=C)(OCC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H26O2Si.C15H19F3O4SSi.CH4/c1-5-16-24(17-6-2,23-7-3)21-14-10-19(11-15-21)18-8-12-20(22-4)13-9-18;1-4-11-24(12-5-2,21-6-3)14-9-7-13(8-10-14)22-23(19,20)15(16,17)18;/h5-6,8-15H,1-2,7,16-17H2,3-4H3;4-5,7-10H,1-2,6,11-12H2,3H3;1H4
InChIKeyLBLIRFNLFOFTRT-UHFFFAOYSA-N
MW735.03 g/mol
LogP9.04
Rot. Bonds18

About [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane

[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane (PubChem CID 159302002) has the molecular formula C37H49F3O6SSi2 and a molecular weight of 735.03 g/mol. Its IUPAC name is [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane.

Molecular Properties

Compound Name[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane
PubChem CID159302002
Molecular FormulaC37H49F3O6SSi2
Molecular Weight735.03 g/mol
Exact Mass734.27
IUPAC Name[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane
SMILESC.C=CC[Si](CC=C)(OCC)c1ccc(-c2ccc(OC)cc2)cc1.C=CC[Si](CC=C)(OCC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H26O2Si.C15H19F3O4SSi.CH4/c1-5-16-24(17-6-2,23-7-3)21-14-10-19(11-15-21)18-8-12-20(22-4)13-9-18;1-4-11-24(12-5-2,21-6-3)14-9-7-13(8-10-14)22-23(19,20)15(16,17)18;/h5-6,8-15H,1-2,7,16-17H2,3-4H3;4-5,7-10H,1-2,6,11-12H2,3H3;1H4
InChIKeyLBLIRFNLFOFTRT-UHFFFAOYSA-N
XLogP9.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dimethoxytrityl trifluoromethanesulfonate
CID 18757217
[4-[4-(3-Methoxyphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 153580872
2-(2-(2-((Benzyloxy)methyl)-1-((tert-butyl(dimethyl)silyl)oxy)-2-cyclohexen-1-yl)ethyl)phenyl trifluoromethanesulfonate
CID 394601
[2-(4-Methoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87448118
3,3'-Bis(trimethylsilyl)biphenyl-4,4'-diyl Bis(trifluoromethanesulfonate)
CID 12182649
1,3,5-Tris(4-(trifluoromethanesulfonyloxy)-3-(trimethylsilyl)phenyl)benzene
CID 44629864
[4-(4-Methoxyphenyl)phenyl] trifluoromethanesulfonate
CID 10735305
[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl trifluoromethanesulfonate
CID 10952961
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 11734717
7-Methoxy-1-(trimethylsilyl)naphthalen-2-yl trifluoromethanesulfonate
CID 15941865
[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 24808968
[2-(4-Methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate
CID 132547025

Frequently Asked Questions

What is the IUPAC name of [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane?
The IUPAC name of [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane (CID 159302002) is [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane.
What is the SMILES notation for [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane?
The canonical SMILES for [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane is C.C=CC[Si](CC=C)(OCC)c1ccc(-c2ccc(OC)cc2)cc1.C=CC[Si](CC=C)(OCC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane?
The InChIKey is LBLIRFNLFOFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2Si.C15H19F3O4SSi.CH4/c1-5-16-24(17-6-2,23-7-3)21-14-10-19(11-15-21)18-8-12-20(22-4)13-9-18;1-4-11-24(12-5-2,21-6-3)14-9-7-13(8-10-14)22-23(19,20)15(16,17)18;/h5-6,8-15H,1-2,7,16-17H2,3-4H3;4-5,7-10H,1-2,6,11-12H2,3H3;1H4.
What are the key properties of [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane?
[4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane has a molecular weight of 735.03 g/mol, XLogP of 9.04, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethoxy-bis(prop-2-enyl)silyl]phenyl] trifluoromethanesulfonate;ethoxy-[4-(4-methoxyphenyl)phenyl]-bis(prop-2-enyl)silane;methane is sourced from PubChem (CID 159302002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).