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

C20H29F3O4S2Si — CID 134871872

IUPAC[2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H29F3O4S2Si/c1-28(15-14-16-10-8-9-11-16,27-29(25,26)20(21,22)23)19(30(2,3)4)18(24)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3
InChIKeyYYCVHCQQEFFZFS-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.83
Rot. Bonds8

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

[2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134871872) has the molecular formula C20H29F3O4S2Si and a molecular weight of 482.66 g/mol. Its IUPAC name is [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134871872
Molecular FormulaC20H29F3O4S2Si
Molecular Weight482.66 g/mol
Exact Mass482.12
IUPAC Name[2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C(C(=O)c1ccccc1)S(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H29F3O4S2Si/c1-28(15-14-16-10-8-9-11-16,27-29(25,26)20(21,22)23)19(30(2,3)4)18(24)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3
InChIKeyYYCVHCQQEFFZFS-UHFFFAOYSA-N
XLogP5.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134871872) is [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate is C[Si](C)(C)C(C(=O)c1ccccc1)S(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is YYCVHCQQEFFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4S2Si/c1-28(15-14-16-10-8-9-11-16,27-29(25,26)20(21,22)23)19(30(2,3)4)18(24)17-12-6-5-7-13-17/h5-7,12-14,19H,8-11,15H2,1-4H3.
What are the key properties of [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 482.66 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentylideneethyl-methyl-(2-oxo-2-phenyl-1-trimethylsilylethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134871872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).