(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)

C40H27N3O26S2 — CID 157336916

About (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)

(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid) (PubChem CID 157336916) has the molecular formula C40H27N3O26S2 and a molecular weight of 1029.78 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid).

Molecular Properties

• Compound Name: (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)
• PubChem CID: 157336916
• Molecular Formula: C40H27N3O26S2
• Molecular Weight: 1029.78 g/mol
• Exact Mass: 1029.03
• IUPAC Name: (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CCO)C2=O.O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CCO)C2=O.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/2C11H9NO8S.C9H5NO5.C9H4O5/c2*13-3-4-21(18,19)20-12-9(14)7-2-1-6(11(16)17)5-8(7)10(12)15;11-4-15-5-1-2-6-7(3-5)9(13)10(14)8(6)12;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h2*1-2,5,13H,3-4H2,(H,16,17);1-4,14H;1-4H
• InChIKey: BFYBQMRIKZGIOG-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 430.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.78
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)?

The IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid) (CID 157336916) is (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid).

What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)?

The canonical SMILES for (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid) is O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CCO)C2=O.O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CCO)C2=O.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)?

The InChIKey is BFYBQMRIKZGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9NO8S.C9H5NO5.C9H4O5/c2*13-3-4-21(18,19)20-12-9(14)7-2-1-6(11(16)17)5-8(7)10(12)15;11-4-15-5-1-2-6-7(3-5)9(13)10(14)8(6)12;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h2*1-2,5,13H,3-4H2,(H,16,17);1-4,14H;1-4H.

What are the key properties of (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)?

(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid) has a molecular weight of 1029.78 g/mol, XLogP of -0.79, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid) is sourced from PubChem (CID 157336916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).