[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate

C17H27F3O7SSi — CID 46837542

IUPAC[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OCOC)c([Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H27F3O7SSi/c1-16(2,3)29(6,7)15-13(26-11-24-5)8-12(25-10-23-4)9-14(15)27-28(21,22)17(18,19)20/h8-9H,10-11H2,1-7H3
InChIKeySUQIMFJVUVTRAX-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.60
Rot. Bonds9

About [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate

[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate (PubChem CID 46837542) has the molecular formula C17H27F3O7SSi and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate
PubChem CID46837542
Molecular FormulaC17H27F3O7SSi
Molecular Weight460.54 g/mol
Exact Mass460.12
IUPAC Name[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OCOC)c([Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H27F3O7SSi/c1-16(2,3)29(6,7)15-13(26-11-24-5)8-12(25-10-23-4)9-14(15)27-28(21,22)17(18,19)20/h8-9H,10-11H2,1-7H3
InChIKeySUQIMFJVUVTRAX-UHFFFAOYSA-N
XLogP3.60
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
4,5-Dimethoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 16120028
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
6-(Trimethylsilyl)benzo[d][1,3]dioxol-5-yl triflate
CID 11210047
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
(5-Methoxy-2-trimethylsilyl-phenyl) trifluoromethanesulfonate
CID 125494935
Methanesulfonic acid, trifluoro-, 2-iodo-3-(methoxymethoxy)phenyl ester
CID 11122486
[2-[Tert-butyl(diphenyl)silyl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 102347015
[3-Methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid
CID 135029431
Potassium trifluoro-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boranuide
CID 135029525
2-Iodo-3,5-dimethoxyphenyl trifluoromethanesulfonate
CID 135038129

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate (CID 46837542) is [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate is COCOc1cc(OCOC)c([Si](C)(C)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is SUQIMFJVUVTRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O7SSi/c1-16(2,3)29(6,7)15-13(26-11-24-5)8-12(25-10-23-4)9-14(15)27-28(21,22)17(18,19)20/h8-9H,10-11H2,1-7H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate?
[2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 460.54 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).