[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate

C24H29F5O6SSi — CID 163240159

IUPAC[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OCC1COC(C(F)(F)COS(=O)(=O)C(F)(F)F)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29F5O6SSi/c1-22(2,3)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)35-15-18-14-33-21(16-32-18)23(25,26)17-34-36(30,31)24(27,28)29/h4-13,18,21H,14-17H2,1-3H3
InChIKeyNFGQXEMNDUXFPH-UHFFFAOYSA-N
MW568.63 g/mol
LogP3.85
Rot. Bonds9

About [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate

[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate (PubChem CID 163240159) has the molecular formula C24H29F5O6SSi and a molecular weight of 568.63 g/mol. Its IUPAC name is [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate
PubChem CID163240159
Molecular FormulaC24H29F5O6SSi
Molecular Weight568.63 g/mol
Exact Mass568.14
IUPAC Name[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OCC1COC(C(F)(F)COS(=O)(=O)C(F)(F)F)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29F5O6SSi/c1-22(2,3)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)35-15-18-14-33-21(16-32-18)23(25,26)17-34-36(30,31)24(27,28)29/h4-13,18,21H,14-17H2,1-3H3
InChIKeyNFGQXEMNDUXFPH-UHFFFAOYSA-N
XLogP3.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.85
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 [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate (CID 163240159) is [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate is CC(C)(C)[Si](OCC1COC(C(F)(F)COS(=O)(=O)C(F)(F)F)CO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate?
The InChIKey is NFGQXEMNDUXFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5O6SSi/c1-22(2,3)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)35-15-18-14-33-21(16-32-18)23(25,26)17-34-36(30,31)24(27,28)29/h4-13,18,21H,14-17H2,1-3H3.
What are the key properties of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate?
[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate has a molecular weight of 568.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 163240159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).