[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate

C20H25F3O4SSi — CID 174145918

IUPAC[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3O4SSi/c1-19(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)18(24)14-15-27-28(25,26)20(21,22)23/h4-13,18,24H,14-15H2,1-3H3
InChIKeyWSMTZALQOGNCEZ-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.21
Rot. Bonds7

About [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate

[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate (PubChem CID 174145918) has the molecular formula C20H25F3O4SSi and a molecular weight of 446.56 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate
PubChem CID174145918
Molecular FormulaC20H25F3O4SSi
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Name[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3O4SSi/c1-19(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)18(24)14-15-27-28(25,26)20(21,22)23/h4-13,18,24H,14-15H2,1-3H3
InChIKeyWSMTZALQOGNCEZ-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[tert-butyl(diphenyl)silyl]methanediol
CID 166018796
[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
CID 23254753
tert-butyl-(2-methoxy-1-trimethylsilylethyl)-diphenylsilane
CID 67804101
8-[tert-butyl(diphenyl)silyl]-4,6,8-trihydroxy-2,2-dimethyloctan-3-one
CID 69304890
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
[dimethyl(phenyl)silyl] trifluoromethanesulfonate
CID 13495210
[methyl(diphenyl)silyl] trifluoromethanesulfonate
CID 15734356
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
CID 106669365
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate (CID 174145918) is [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate is CC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate?
The InChIKey is WSMTZALQOGNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O4SSi/c1-19(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)18(24)14-15-27-28(25,26)20(21,22)23/h4-13,18,24H,14-15H2,1-3H3.
What are the key properties of [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate?
[3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate has a molecular weight of 446.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)silyl]-3-hydroxypropyl] trifluoromethanesulfonate is sourced from PubChem (CID 174145918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).