9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one

C22H15BrO5S — CID 132544704

IUPAC9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2ccccc2C2(O)Oc3ccc(Br)cc3C12CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15BrO5S/c23-14-10-11-19-18(12-14)21(13-29(26,27)15-6-2-1-3-7-15)20(24)16-8-4-5-9-17(16)22(21,25)28-19/h1-12,25H,13H2
InChIKeyAVFFCUWWXJAETE-UHFFFAOYSA-N
MW471.33 g/mol
LogP3.59
Rot. Bonds3

About 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one

9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one (PubChem CID 132544704) has the molecular formula C22H15BrO5S and a molecular weight of 471.33 g/mol. Its IUPAC name is 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one.

Molecular Properties

Compound Name9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one
PubChem CID132544704
Molecular FormulaC22H15BrO5S
Molecular Weight471.33 g/mol
Exact Mass469.98
IUPAC Name9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2ccccc2C2(O)Oc3ccc(Br)cc3C12CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15BrO5S/c23-14-10-11-19-18(12-14)21(13-29(26,27)15-6-2-1-3-7-15)20(24)16-8-4-5-9-17(16)22(21,25)28-19/h1-12,25H,13H2
InChIKeyAVFFCUWWXJAETE-UHFFFAOYSA-N
XLogP3.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one?
The IUPAC name of 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one (CID 132544704) is 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one.
What is the SMILES notation for 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one?
The canonical SMILES for 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one is O=C1c2ccccc2C2(O)Oc3ccc(Br)cc3C12CS(=O)(=O)c1ccccc1.
What is the InChIKey of 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one?
The InChIKey is AVFFCUWWXJAETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO5S/c23-14-10-11-19-18(12-14)21(13-29(26,27)15-6-2-1-3-7-15)20(24)16-8-4-5-9-17(16)22(21,25)28-19/h1-12,25H,13H2.
What are the key properties of 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one?
9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one has a molecular weight of 471.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one is sourced from PubChem (CID 132544704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).