1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone

C20H20O4S — CID 160839014

IUPAC1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)Cc2ccc3oc(C)c(C(C)=O)c3c2)cc1
InChIInChI=1S/C20H20O4S/c1-4-15-5-8-17(9-6-15)25(22,23)12-16-7-10-19-18(11-16)20(13(2)21)14(3)24-19/h5-11H,4,12H2,1-3H3
InChIKeyJMTSGTGVCZXELP-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.48
Rot. Bonds5

About 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone

1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone (PubChem CID 160839014) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone
PubChem CID160839014
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)Cc2ccc3oc(C)c(C(C)=O)c3c2)cc1
InChIInChI=1S/C20H20O4S/c1-4-15-5-8-17(9-6-15)25(22,23)12-16-7-10-19-18(11-16)20(13(2)21)14(3)24-19/h5-11H,4,12H2,1-3H3
InChIKeyJMTSGTGVCZXELP-UHFFFAOYSA-N
XLogP4.48
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone (CID 160839014) is 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone is CCc1ccc(S(=O)(=O)Cc2ccc3oc(C)c(C(C)=O)c3c2)cc1.
What is the InChIKey of 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone?
The InChIKey is JMTSGTGVCZXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-4-15-5-8-17(9-6-15)25(22,23)12-16-7-10-19-18(11-16)20(13(2)21)14(3)24-19/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone?
1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone has a molecular weight of 356.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 160839014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).