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

C24H32F2O6SSi — CID 175459290

IUPAC[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate
SMILESCC(C)(C)[Si](OCC1COC(C(F)(F)COS(C)(=O)=O)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32F2O6SSi/c1-23(2,3)34(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-16-19-15-30-22(17-29-19)24(25,26)18-31-33(4,27)28/h5-14,19,22H,15-18H2,1-4H3
InChIKeySMQGQVYTZJZYTA-UHFFFAOYSA-N
MW514.66 g/mol
LogP2.96
Rot. Bonds9

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

[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate (PubChem CID 175459290) has the molecular formula C24H32F2O6SSi and a molecular weight of 514.66 g/mol. Its IUPAC name is [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate
PubChem CID175459290
Molecular FormulaC24H32F2O6SSi
Molecular Weight514.66 g/mol
Exact Mass514.17
IUPAC Name[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate
SMILESCC(C)(C)[Si](OCC1COC(C(F)(F)COS(C)(=O)=O)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32F2O6SSi/c1-23(2,3)34(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-16-19-15-30-22(17-29-19)24(25,26)18-31-33(4,27)28/h5-14,19,22H,15-18H2,1-4H3
InChIKeySMQGQVYTZJZYTA-UHFFFAOYSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 52.96
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'}

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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] methanesulfonate?
The IUPAC name of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate (CID 175459290) is [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate.
What is the SMILES notation for [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate?
The canonical SMILES for [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate is CC(C)(C)[Si](OCC1COC(C(F)(F)COS(C)(=O)=O)CO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate?
The InChIKey is SMQGQVYTZJZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O6SSi/c1-23(2,3)34(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-16-19-15-30-22(17-29-19)24(25,26)18-31-33(4,27)28/h5-14,19,22H,15-18H2,1-4H3.
What are the key properties of [2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate?
[2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate has a molecular weight of 514.66 g/mol, XLogP of 2.96, 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] methanesulfonate is sourced from PubChem (CID 175459290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).