1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone

C13H14O4S — CID 64636555

IUPAC1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O4S/c1-9(2)18(15,16)8-11(14)13-7-10-5-3-4-6-12(10)17-13/h3-7,9H,8H2,1-2H3
InChIKeyBIYSPMOUWNFXIP-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.44
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone

1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone (PubChem CID 64636555) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
PubChem CID64636555
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O4S/c1-9(2)18(15,16)8-11(14)13-7-10-5-3-4-6-12(10)17-13/h3-7,9H,8H2,1-2H3
InChIKeyBIYSPMOUWNFXIP-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
CID 107767760
1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
CID 114200671
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-2-thiophen-2-ylsulfonylethanone
CID 64644105
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
CID 115807008
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
1-(1-benzofuran-2-yl)ethanone
CID 15435
CID 171632715
CID 171632715
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone (CID 64636555) is 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone is CC(C)S(=O)(=O)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone?
The InChIKey is BIYSPMOUWNFXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(2)18(15,16)8-11(14)13-7-10-5-3-4-6-12(10)17-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone?
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone has a molecular weight of 266.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 64636555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).