tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane

C20H31F3O4SSi — CID 131744000

IUPACtert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H31F3O4SSi/c1-18(2,3)29(5,6)27-14-16-13-19(4,10-11-26-16)28(24,25)17-9-7-8-15(12-17)20(21,22)23/h7-9,12,16H,10-11,13-14H2,1-6H3
InChIKeyVNENBUBSPZWQIY-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane

tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane (PubChem CID 131744000) has the molecular formula C20H31F3O4SSi and a molecular weight of 452.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane
PubChem CID131744000
Molecular FormulaC20H31F3O4SSi
Molecular Weight452.61 g/mol
Exact Mass452.17
IUPAC Nametert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H31F3O4SSi/c1-18(2,3)29(5,6)27-14-16-13-19(4,10-11-26-16)28(24,25)17-9-7-8-15(12-17)20(21,22)23/h7-9,12,16H,10-11,13-14H2,1-6H3
InChIKeyVNENBUBSPZWQIY-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane (CID 131744000) is tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane is CC(C)(C)[Si](C)(C)OCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane?
The InChIKey is VNENBUBSPZWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O4SSi/c1-18(2,3)29(5,6)27-14-16-13-19(4,10-11-26-16)28(24,25)17-9-7-8-15(12-17)20(21,22)23/h7-9,12,16H,10-11,13-14H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane?
tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane has a molecular weight of 452.61 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methoxy]silane is sourced from PubChem (CID 131744000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).