3-sulfonyl-1-benzofuran-2-one

C8H4O4S — CID 88522853

IUPAC3-sulfonyl-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1=S(=O)=O
InChIInChI=1S/C8H4O4S/c9-8-7(13(10)11)5-3-1-2-4-6(5)12-8/h1-4H
InChIKeyJPCISAKAAUYOBK-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.01
Rot. Bonds

About 3-sulfonyl-1-benzofuran-2-one

3-sulfonyl-1-benzofuran-2-one (PubChem CID 88522853) has the molecular formula C8H4O4S and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-sulfonyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-sulfonyl-1-benzofuran-2-one
PubChem CID88522853
Molecular FormulaC8H4O4S
Molecular Weight196.18 g/mol
Exact Mass195.98
IUPAC Name3-sulfonyl-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1=S(=O)=O
InChIInChI=1S/C8H4O4S/c9-8-7(13(10)11)5-3-1-2-4-6(5)12-8/h1-4H
InChIKeyJPCISAKAAUYOBK-UHFFFAOYSA-N
XLogP0.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonyl-1-benzofuran-2-one?
The IUPAC name of 3-sulfonyl-1-benzofuran-2-one (CID 88522853) is 3-sulfonyl-1-benzofuran-2-one.
What is the SMILES notation for 3-sulfonyl-1-benzofuran-2-one?
The canonical SMILES for 3-sulfonyl-1-benzofuran-2-one is O=C1Oc2ccccc2C1=S(=O)=O.
What is the InChIKey of 3-sulfonyl-1-benzofuran-2-one?
The InChIKey is JPCISAKAAUYOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O4S/c9-8-7(13(10)11)5-3-1-2-4-6(5)12-8/h1-4H.
What are the key properties of 3-sulfonyl-1-benzofuran-2-one?
3-sulfonyl-1-benzofuran-2-one has a molecular weight of 196.18 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonyl-1-benzofuran-2-one is sourced from PubChem (CID 88522853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).