(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

C50H33N3O25S2 — CID 159491097

About (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 159491097) has the molecular formula C50H33N3O25S2 and a molecular weight of 1139.94 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 159491097
• Molecular Formula: C50H33N3O25S2
• Molecular Weight: 1139.94 g/mol
• Exact Mass: 1139.08
• IUPAC Name: (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(CO)cc1)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(CO)cc1.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C16H11NO8S.C16H13NO7S.C9H5NO5.C9H4O5/c18-8-9-1-4-11(5-2-9)26(23,24)25-17-14(19)12-6-3-10(16(21)22)7-13(12)15(17)20;18-8-10-1-4-12(5-2-10)25(22,23)24-17-15(20)13-6-3-11(9-19)7-14(13)16(17)21;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/h1-7,18H,8H2,(H,21,22);1-7,18-19H,8-9H2;1-4,14H;1-4H
• InChIKey: LYEYCVHWIPBOQW-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 413.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.94
LogP ≤ 5	2.12
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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (CID 159491097) is (1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(CO)cc1)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(CO)cc1.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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is LYEYCVHWIPBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO8S.C16H13NO7S.C9H5NO5.C9H4O5/c18-8-9-1-4-11(5-2-9)26(23,24)25-17-14(19)12-6-3-10(16(21)22)7-13(12)15(17)20;18-8-10-1-4-12(5-2-10)25(22,23)24-17-15(20)13-6-3-11(9-19)7-14(13)16(17)21;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/h1-7,18H,8H2,(H,21,22);1-7,18-19H,8-9H2;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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1139.94 g/mol, XLogP of 2.12, 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;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 159491097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).