[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C14H21F3O4S2Si — CID 134871808

IUPAC[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H21F3O4S2Si/c1-22(2,21-23(19,20)14(15,16)17)13(24(3,4)5)12(18)11-9-7-6-8-10-11/h6-10,13H,1-5H3
InChIKeySGDNJXYYLFSUDX-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.96
Rot. Bonds6

About [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134871808) has the molecular formula C14H21F3O4S2Si and a molecular weight of 402.53 g/mol. Its IUPAC name is [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134871808
Molecular FormulaC14H21F3O4S2Si
Molecular Weight402.53 g/mol
Exact Mass402.06
IUPAC Name[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H21F3O4S2Si/c1-22(2,21-23(19,20)14(15,16)17)13(24(3,4)5)12(18)11-9-7-6-8-10-11/h6-10,13H,1-5H3
InChIKeySGDNJXYYLFSUDX-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134871808) is [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate is C[Si](C)(C)C(C(=O)c1ccccc1)S(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is SGDNJXYYLFSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4S2Si/c1-22(2,21-23(19,20)14(15,16)17)13(24(3,4)5)12(18)11-9-7-6-8-10-11/h6-10,13H,1-5H3.
What are the key properties of [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 402.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134871808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).