ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate

C21H21BrO5S — CID 126592595

IUPACethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(CCS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C21H21BrO5S/c1-4-26-21(23)20-14(3)27-19-12-18(22)15(11-17(19)20)9-10-28(24,25)16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyRIZNXWLYMZIHPT-UHFFFAOYSA-N
MW465.37 g/mol
LogP5.01
Rot. Bonds6

About ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate

ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate (PubChem CID 126592595) has the molecular formula C21H21BrO5S and a molecular weight of 465.37 g/mol. Its IUPAC name is ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate
PubChem CID126592595
Molecular FormulaC21H21BrO5S
Molecular Weight465.37 g/mol
Exact Mass464.03
IUPAC Nameethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(CCS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C21H21BrO5S/c1-4-26-21(23)20-14(3)27-19-12-18(22)15(11-17(19)20)9-10-28(24,25)16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyRIZNXWLYMZIHPT-UHFFFAOYSA-N
XLogP5.01
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate (CID 126592595) is ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(CCS(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate?
The InChIKey is RIZNXWLYMZIHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO5S/c1-4-26-21(23)20-14(3)27-19-12-18(22)15(11-17(19)20)9-10-28(24,25)16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate?
ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate has a molecular weight of 465.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-methyl-5-[2-(4-methylphenyl)sulfonylethyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 126592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).