tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate

C13H16BrFO5S — CID 171826121

IUPACtert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
SMILESCC(C)(C)OC(=O)C(OS(C)(=O)=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFO5S/c1-13(2,3)19-12(16)11(20-21(4,17)18)9-7-8(14)5-6-10(9)15/h5-7,11H,1-4H3
InChIKeyNRDPJJUJFNEJIM-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate (PubChem CID 171826121) has the molecular formula C13H16BrFO5S and a molecular weight of 383.24 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
PubChem CID171826121
Molecular FormulaC13H16BrFO5S
Molecular Weight383.24 g/mol
Exact Mass381.99
IUPAC Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
SMILESCC(C)(C)OC(=O)C(OS(C)(=O)=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFO5S/c1-13(2,3)19-12(16)11(20-21(4,17)18)9-7-8(14)5-6-10(9)15/h5-7,11H,1-4H3
InChIKeyNRDPJJUJFNEJIM-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-(ethenylamino)acetate
CID 174271612
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137347
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate (CID 171826121) is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate is CC(C)(C)OC(=O)C(OS(C)(=O)=O)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate?
The InChIKey is NRDPJJUJFNEJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO5S/c1-13(2,3)19-12(16)11(20-21(4,17)18)9-7-8(14)5-6-10(9)15/h5-7,11H,1-4H3.
What are the key properties of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate?
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate has a molecular weight of 383.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate is sourced from PubChem (CID 171826121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).