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

C17H28ClFO4SSi — CID 86696725

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate
SMILESCC(CC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28ClFO4SSi/c1-12(23-25(6,7)17(2,3)4)10-16(22-24(5,20)21)13-8-9-14(18)15(19)11-13/h8-9,11-12,16H,10H2,1-7H3
InChIKeyGZXGIMJYGJIARW-UHFFFAOYSA-N
MW411.01 g/mol
LogP5.30
Rot. Bonds7

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

[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate (PubChem CID 86696725) has the molecular formula C17H28ClFO4SSi and a molecular weight of 411.01 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate
PubChem CID86696725
Molecular FormulaC17H28ClFO4SSi
Molecular Weight411.01 g/mol
Exact Mass410.12
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate
SMILESCC(CC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28ClFO4SSi/c1-12(23-25(6,7)17(2,3)4)10-16(22-24(5,20)21)13-8-9-14(18)15(19)11-13/h8-9,11-12,16H,10H2,1-7H3
InChIKeyGZXGIMJYGJIARW-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.01
LogP ≤ 55.30
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
Tert-butyl-[1-(4-chlorophenyl)but-3-enoxy]-dimethylsilane
CID 89510156
[1-(4-Chlorophenyl)-2-(trifluoromethyl)prop-2-enoxy]-trimethylsilane
CID 24888301
1-(2-Chloro-6-fluorophenyl)ethyl (t-butyldimethylsilyl)ether
CID 53883754
[2-[Tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] trifluoromethanesulfonate
CID 57251707
(4-Chloro-2-fluorobenzyloxy)(tert-butyl)dimethylsilane
CID 68453915
(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
(4-Chloro-2-fluorobenzyl) methanesulfonate
CID 86605282

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate (CID 86696725) is [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate is CC(CC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate?
The InChIKey is GZXGIMJYGJIARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFO4SSi/c1-12(23-25(6,7)17(2,3)4)10-16(22-24(5,20)21)13-8-9-14(18)15(19)11-13/h8-9,11-12,16H,10H2,1-7H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate has a molecular weight of 411.01 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)butyl] methanesulfonate is sourced from PubChem (CID 86696725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).