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

C15H24ClFO4SSi — CID 71726881

IUPAC[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-12(16)13(17)9-11/h7-9,14H,10H2,1-6H3/t14-/m0/s1
InChIKeyHFLLYQBRFMFBOG-AWEZNQCLSA-N
MW382.96 g/mol
LogP4.52
Rot. Bonds6

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

[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate (PubChem CID 71726881) has the molecular formula C15H24ClFO4SSi and a molecular weight of 382.96 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate
PubChem CID71726881
Molecular FormulaC15H24ClFO4SSi
Molecular Weight382.96 g/mol
Exact Mass382.08
IUPAC Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-12(16)13(17)9-11/h7-9,14H,10H2,1-6H3/t14-/m0/s1
InChIKeyHFLLYQBRFMFBOG-AWEZNQCLSA-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'}

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

4-Chlorobenzyl methanesulfonate
CID 10889455
Tert-butyl-[1-(4-chlorophenyl)but-3-enoxy]-dimethylsilane
CID 89510156
(r)-2-(4-Chlorophenyl)-2-hydroxyethyl methanesulfonate
CID 87403220
1-(2-Chlorophenyl)-1,2-ethanediol dimethanesulfonate
CID 135056231
[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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate (CID 71726881) is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate is CC(C)(C)[Si](C)(C)OC[C@H](OS(C)(=O)=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate?
The InChIKey is HFLLYQBRFMFBOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24ClFO4SSi/c1-15(2,3)23(5,6)20-10-14(21-22(4,18)19)11-7-8-12(16)13(17)9-11/h7-9,14H,10H2,1-6H3/t14-/m0/s1.
What are the key properties of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate?
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-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 [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 71726881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).