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

C16H26ClFO4SSi — CID 71726884

IUPAC[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3/t15-/m0/s1
InChIKeyRJHWZAHPWNOXOM-HNNXBMFYSA-N
MW396.98 g/mol
LogP4.91
Rot. Bonds7

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

[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate (PubChem CID 71726884) has the molecular formula C16H26ClFO4SSi and a molecular weight of 396.98 g/mol. Its IUPAC name is [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
PubChem CID71726884
Molecular FormulaC16H26ClFO4SSi
Molecular Weight396.98 g/mol
Exact Mass396.10
IUPAC Name[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3/t15-/m0/s1
InChIKeyRJHWZAHPWNOXOM-HNNXBMFYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 54.91
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
[3-[Tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
CID 78160515
(4-Chloro-2-fluorobenzyl) methanesulfonate
CID 86605282
(S)-3-(tert-butyldimethylsilyloxy)-1-(4-chloro-3-fluorophenyl)propan-1-ol
CID 86696660

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The IUPAC name of [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate (CID 71726884) is [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate is CC(C)(C)[Si](C)(C)OCC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The InChIKey is RJHWZAHPWNOXOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3/t15-/m0/s1.
What are the key properties of [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate has a molecular weight of 396.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 71726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).