tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane

C18H27F3O3SSi — CID 70375694

IUPACtert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane
SMILESCC(C)(C)[Si](C)(C)OC1CC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H27F3O3SSi/c1-17(2,3)26(4,5)24-15-9-13(10-15)12-25(22,23)16-8-6-7-14(11-16)18(19,20)21/h6-8,11,13,15H,9-10,12H2,1-5H3
InChIKeyKAURSMRXVNFKPV-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane

tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane (PubChem CID 70375694) has the molecular formula C18H27F3O3SSi and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane
PubChem CID70375694
Molecular FormulaC18H27F3O3SSi
Molecular Weight408.56 g/mol
Exact Mass408.14
IUPAC Nametert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane
SMILESCC(C)(C)[Si](C)(C)OC1CC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H27F3O3SSi/c1-17(2,3)26(4,5)24-15-9-13(10-15)12-25(22,23)16-8-6-7-14(11-16)18(19,20)21/h6-8,11,13,15H,9-10,12H2,1-5H3
InChIKeyKAURSMRXVNFKPV-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane (CID 70375694) is tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane is CC(C)(C)[Si](C)(C)OC1CC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane?
The InChIKey is KAURSMRXVNFKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O3SSi/c1-17(2,3)26(4,5)24-15-9-13(10-15)12-25(22,23)16-8-6-7-14(11-16)18(19,20)21/h6-8,11,13,15H,9-10,12H2,1-5H3.
What are the key properties of tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane?
tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane has a molecular weight of 408.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]oxysilane is sourced from PubChem (CID 70375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).