tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane

C21H25F5O3SSi — CID 154612080

IUPACtert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC(F)(F)CCS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25F5O3SSi/c1-19(2,3)31(17-10-6-4-7-11-17,18-12-8-5-9-13-18)29-16-20(22,23)14-15-30(27,28)21(24,25)26/h4-13H,14-16H2,1-3H3
InChIKeyWQKBPZVRGXUCSB-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane

tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane (PubChem CID 154612080) has the molecular formula C21H25F5O3SSi and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane
PubChem CID154612080
Molecular FormulaC21H25F5O3SSi
Molecular Weight480.57 g/mol
Exact Mass480.12
IUPAC Nametert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC(F)(F)CCS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25F5O3SSi/c1-19(2,3)31(17-10-6-4-7-11-17,18-12-8-5-9-13-18)29-16-20(22,23)14-15-30(27,28)21(24,25)26/h4-13H,14-16H2,1-3H3
InChIKeyWQKBPZVRGXUCSB-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.52
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-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane (CID 154612080) is tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane is CC(C)(C)[Si](OCC(F)(F)CCS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane?
The InChIKey is WQKBPZVRGXUCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5O3SSi/c1-19(2,3)31(17-10-6-4-7-11-17,18-12-8-5-9-13-18)29-16-20(22,23)14-15-30(27,28)21(24,25)26/h4-13H,14-16H2,1-3H3.
What are the key properties of tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane?
tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane has a molecular weight of 480.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,2-difluoro-4-(trifluoromethylsulfonyl)butoxy]-diphenylsilane is sourced from PubChem (CID 154612080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).