[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate

C15H22ClF3O4SSi — CID 57251707

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC(COS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClF3O4SSi/c1-14(2,3)25(4,5)23-13(11-7-6-8-12(16)9-11)10-22-24(20,21)15(17,18)19/h6-9,13H,10H2,1-5H3
InChIKeyIYLCIJJDVOJKGH-UHFFFAOYSA-N
MW418.94 g/mol
LogP5.27
Rot. Bonds6

About [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate

[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate (PubChem CID 57251707) has the molecular formula C15H22ClF3O4SSi and a molecular weight of 418.94 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate
PubChem CID57251707
Molecular FormulaC15H22ClF3O4SSi
Molecular Weight418.94 g/mol
Exact Mass418.06
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC(COS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClF3O4SSi/c1-14(2,3)25(4,5)23-13(11-7-6-8-12(16)9-11)10-22-24(20,21)15(17,18)19/h6-9,13H,10H2,1-5H3
InChIKeyIYLCIJJDVOJKGH-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] 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

Benzenemethanol, 4-chloro-alpha-((((1,1-dimethylethyl)dimethylsilyl)oxy)methyl)-3-fluoro-, 1-methanesulfonate, (alphaR)-
CID 71726881
1-(3-Chlorophenyl)ethenyl trifluoromethanesulfonate
CID 85845663
[1-(4-Chlorophenyl)-2-(trifluoromethyl)prop-2-enoxy]-trimethylsilane
CID 24888301
(R)-2-(tert-butyldimethylsilyloxy)-1-(3-chloro-4-fluorophenyl)ethyl methanesulfonate
CID 71726880
[2-[Tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate
CID 71726882
2-(Tert-butyldimethylsilyloxy)-1-(4-chloro-3-fluorophenyl)ethyl methanesulfonate
CID 71726883
(S)-3-(tert-butyldimethylsilyloxy)-1-(4-chloro-3-fluorophenyl)propyl methanesulfonate
CID 71726884
[3-[Tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
CID 78160515
(R)-2-(tert-butyldimethylsilyloxy)-1-(3-chloro-4-fluorophenyl)ethanol
CID 86696653
3-(Tert-butyldimethylsilyloxy)-1-(4-chloro-3-fluorophenyl)butyl methanesulfonate
CID 86696725
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanol
CID 89782361
[3-[Tert-butyl(dimethyl)silyl]oxy-4-(4-chloro-3-fluorophenyl)butyl] methanesulfonate
CID 89782381

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate (CID 57251707) is [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OC(COS(=O)(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate?
The InChIKey is IYLCIJJDVOJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3O4SSi/c1-14(2,3)25(4,5)23-13(11-7-6-8-12(16)9-11)10-22-24(20,21)15(17,18)19/h6-9,13H,10H2,1-5H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate?
[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate has a molecular weight of 418.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 57251707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).