[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate

C17H21F3O3S2Si — CID 14943478

IUPAC[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21F3O3S2Si/c1-26(2,3)14-24(15-10-6-4-7-11-15,16-12-8-5-9-13-16)23-25(21,22)17(18,19)20/h4-13H,14H2,1-3H3
InChIKeyJRCQUXAKNSPUTM-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.57
Rot. Bonds6

About [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate

[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 14943478) has the molecular formula C17H21F3O3S2Si and a molecular weight of 422.57 g/mol. Its IUPAC name is [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID14943478
Molecular FormulaC17H21F3O3S2Si
Molecular Weight422.57 g/mol
Exact Mass422.07
IUPAC Name[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21F3O3S2Si/c1-26(2,3)14-24(15-10-6-4-7-11-15,16-12-8-5-9-13-16)23-25(21,22)17(18,19)20/h4-13H,14H2,1-3H3
InChIKeyJRCQUXAKNSPUTM-UHFFFAOYSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 14943478) is [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate is C[Si](C)(C)CS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is JRCQUXAKNSPUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3S2Si/c1-26(2,3)14-24(15-10-6-4-7-11-15,16-12-8-5-9-13-16)23-25(21,22)17(18,19)20/h4-13H,14H2,1-3H3.
What are the key properties of [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 422.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).