1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone

C20H14O4S — CID 129245021

IUPAC1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone
SMILESCC(=O)c1oc2cc3ccccc3cc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14O4S/c1-13(21)19-20(25(22,23)16-9-3-2-4-10-16)17-11-14-7-5-6-8-15(14)12-18(17)24-19/h2-12H,1H3
InChIKeyHUZIVIJDRFWQIG-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.62
Rot. Bonds3

About 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone

1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone (PubChem CID 129245021) has the molecular formula C20H14O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone
PubChem CID129245021
Molecular FormulaC20H14O4S
Molecular Weight350.40 g/mol
Exact Mass350.06
IUPAC Name1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone
SMILESCC(=O)c1oc2cc3ccccc3cc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14O4S/c1-13(21)19-20(25(22,23)16-9-3-2-4-10-16)17-11-14-7-5-6-8-15(14)12-18(17)24-19/h2-12H,1H3
InChIKeyHUZIVIJDRFWQIG-UHFFFAOYSA-N
XLogP4.62
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone (CID 129245021) is 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone is CC(=O)c1oc2cc3ccccc3cc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone?
The InChIKey is HUZIVIJDRFWQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4S/c1-13(21)19-20(25(22,23)16-9-3-2-4-10-16)17-11-14-7-5-6-8-15(14)12-18(17)24-19/h2-12H,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone?
1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone has a molecular weight of 350.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone is sourced from PubChem (CID 129245021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).