[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate

C15H24ClFO4SSi — CID 71726882

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC(OS(C)(=O)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-13(17)12(16)9-11/h7-9,14H,10H2,1-6H3
InChIKeyRBLAETULAWWCOA-UHFFFAOYSA-N
MW382.96 g/mol
LogP4.52
Rot. Bonds6

About [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate

[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate (PubChem CID 71726882) has the molecular formula C15H24ClFO4SSi and a molecular weight of 382.96 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate
PubChem CID71726882
Molecular FormulaC15H24ClFO4SSi
Molecular Weight382.96 g/mol
Exact Mass382.08
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC(OS(C)(=O)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-13(17)12(16)9-11/h7-9,14H,10H2,1-6H3
InChIKeyRBLAETULAWWCOA-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 54.52
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'}

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Related Compounds

Benzenemethanol, 4-chloro-alpha-((((1,1-dimethylethyl)dimethylsilyl)oxy)methyl)-3-fluoro-, 1-methanesulfonate, (alphaR)-
CID 71726881
1-(2-Chlorophenyl)-1,2-ethanediol dimethanesulfonate
CID 135056231
1-(2-Chloro-6-fluorophenyl)ethyl (t-butyldimethylsilyl)ether
CID 53883754
[2-[Tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate
CID 57251707
(R)-2-(tert-butyldimethylsilyloxy)-1-(3-chloro-4-fluorophenyl)ethyl methanesulfonate
CID 71726880
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
2-(3-Chloro-4-fluorophenyl)ethyl methanesulfonate
CID 89287823
2-[(2S)-1-(3-chloro-2-fluorophenyl)-2-ethylhexoxy]ethyl methanesulfonate
CID 89603184

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate (CID 71726882) is [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate is CC(C)(C)[Si](C)(C)OCC(OS(C)(=O)=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate?
The InChIKey is RBLAETULAWWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-13(17)12(16)9-11/h7-9,14H,10H2,1-6H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate?
[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate has a molecular weight of 382.96 g/mol, XLogP of 4.52, 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-1-(3-chloro-4-fluorophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 71726882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).