2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate

C16H19BrO5S — CID 78883119

IUPAC2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate
SMILESCC(C)CS(=O)(=O)CC(=O)OCCc1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H19BrO5S/c1-11(2)9-23(19,20)10-16(18)21-6-5-14-8-12-7-13(17)3-4-15(12)22-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyLZIVGYDBVPTAQW-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.35
Rot. Bonds7

About 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate

2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate (PubChem CID 78883119) has the molecular formula C16H19BrO5S and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate
PubChem CID78883119
Molecular FormulaC16H19BrO5S
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate
SMILESCC(C)CS(=O)(=O)CC(=O)OCCc1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H19BrO5S/c1-11(2)9-23(19,20)10-16(18)21-6-5-14-8-12-7-13(17)3-4-15(12)22-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyLZIVGYDBVPTAQW-UHFFFAOYSA-N
XLogP3.35
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-methyl-1-oxophthalazin-2-yl)acetate
CID 55762312
5-bromo-2-(ethylsulfonylmethyl)-1-benzofuran
CID 117175888
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 55762404
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55698044
[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl] acetate
CID 11358037
5-bromo-2-(methylsulfanylmethyl)-1-benzofuran
CID 117176006
2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225315
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
CID 54918457
methyl 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate (CID 78883119) is 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate is CC(C)CS(=O)(=O)CC(=O)OCCc1cc2cc(Br)ccc2o1.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate?
The InChIKey is LZIVGYDBVPTAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO5S/c1-11(2)9-23(19,20)10-16(18)21-6-5-14-8-12-7-13(17)3-4-15(12)22-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate?
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate has a molecular weight of 403.29 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(2-methylpropylsulfonyl)acetate is sourced from PubChem (CID 78883119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).