1-(furan-3-yl)-2-methylsulfonylethanone

C7H8O4S — CID 115622052

IUPAC1-(furan-3-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1ccoc1
InChIInChI=1S/C7H8O4S/c1-12(9,10)5-7(8)6-2-3-11-4-6/h2-4H,5H2,1H3
InChIKeyYMSGQPXEXMAVHO-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.51
Rot. Bonds3

About 1-(furan-3-yl)-2-methylsulfonylethanone

1-(furan-3-yl)-2-methylsulfonylethanone (PubChem CID 115622052) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 1-(furan-3-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(furan-3-yl)-2-methylsulfonylethanone
PubChem CID115622052
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name1-(furan-3-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1ccoc1
InChIInChI=1S/C7H8O4S/c1-12(9,10)5-7(8)6-2-3-11-4-6/h2-4H,5H2,1H3
InChIKeyYMSGQPXEXMAVHO-UHFFFAOYSA-N
XLogP0.51
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(furan-3-yl)-2-methylsulfonylethanone (CID 115622052) is 1-(furan-3-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(furan-3-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(furan-3-yl)-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1ccoc1.
What is the InChIKey of 1-(furan-3-yl)-2-methylsulfonylethanone?
The InChIKey is YMSGQPXEXMAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-12(9,10)5-7(8)6-2-3-11-4-6/h2-4H,5H2,1H3.
What are the key properties of 1-(furan-3-yl)-2-methylsulfonylethanone?
1-(furan-3-yl)-2-methylsulfonylethanone has a molecular weight of 188.20 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 115622052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).