[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate

C18H29F3O3SSi — CID 142554281

IUPAC[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate
SMILESCCC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)CC)C(C)(C)c1ccccc1
InChIInChI=1S/C18H29F3O3SSi/c1-7-14(3)26(15(4)8-2,24-25(22,23)18(19,20)21)17(5,6)16-12-10-9-11-13-16/h9-15H,7-8H2,1-6H3
InChIKeyNZTYZWXWKOLPKD-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.92
Rot. Bonds8

About [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate

[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate (PubChem CID 142554281) has the molecular formula C18H29F3O3SSi and a molecular weight of 410.57 g/mol. Its IUPAC name is [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate
PubChem CID142554281
Molecular FormulaC18H29F3O3SSi
Molecular Weight410.57 g/mol
Exact Mass410.16
IUPAC Name[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate
SMILESCCC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)CC)C(C)(C)c1ccccc1
InChIInChI=1S/C18H29F3O3SSi/c1-7-14(3)26(15(4)8-2,24-25(22,23)18(19,20)21)17(5,6)16-12-10-9-11-13-16/h9-15H,7-8H2,1-6H3
InChIKeyNZTYZWXWKOLPKD-UHFFFAOYSA-N
XLogP5.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.92
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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Related Compounds

[2-[di(butan-2-yl)-phenylsilyl]phenyl] trifluoromethanesulfonate
CID 135075912
[methyl(diphenyl)silyl] trifluoromethanesulfonate
CID 15734356
[dimethyl(phenyl)silyl] trifluoromethanesulfonate
CID 13495210
3-methyl-2-phenylpentan-2-ol
CID 13024634
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
2-fluoro-3-hydroxy-2-phenylpentanoic acid
CID 19860351
[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
CID 166437908
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
CID 141388332
2,2-dimethylpropyl difluoro(phenyl)methanesulfonate
CID 10492844
tris(trifluoromethylsulfonyl)methylbenzene
CID 22186458
ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 174398683

Frequently Asked Questions

What is the IUPAC name of [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate?
The IUPAC name of [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate (CID 142554281) is [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate.
What is the SMILES notation for [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate?
The canonical SMILES for [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate is CCC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)CC)C(C)(C)c1ccccc1.
What is the InChIKey of [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate?
The InChIKey is NZTYZWXWKOLPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O3SSi/c1-7-14(3)26(15(4)8-2,24-25(22,23)18(19,20)21)17(5,6)16-12-10-9-11-13-16/h9-15H,7-8H2,1-6H3.
What are the key properties of [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate?
[di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate has a molecular weight of 410.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [di(butan-2-yl)-(2-phenylpropan-2-yl)silyl] trifluoromethanesulfonate is sourced from PubChem (CID 142554281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).