(1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

C48H21F8N3O25S2 — CID 157463164

About (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

(1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (PubChem CID 157463164) has the molecular formula C48H21F8N3O25S2 and a molecular weight of 1255.81 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.

Molecular Properties

• Compound Name: (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
• PubChem CID: 157463164
• Molecular Formula: C48H21F8N3O25S2
• Molecular Weight: 1255.81 g/mol
• Exact Mass: 1254.98
• IUPAC Name: (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C15H5F4NO8S.C15H7F4NO7S.C9H5NO5.C9H4O5/c16-7-9(18)12(10(19)8(17)11(7)21)29(26,27)28-20-13(22)5-2-1-4(15(24)25)3-6(5)14(20)23;16-8-10(18)13(11(19)9(17)12(8)22)28(25,26)27-20-14(23)6-2-1-5(4-21)3-7(6)15(20)24;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/h1-3,21H,(H,24,25);1-3,21-22H,4H2;1-4,14H;1-4H
• InChIKey: BUDXNCQPJJPPKD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 413.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.81
LogP ≤ 5	3.66
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': 'halogenated_ring_1', '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;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?

The IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (CID 157463164) is (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.

What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?

The canonical SMILES for (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F.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;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?

The InChIKey is BUDXNCQPJJPPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F4NO8S.C15H7F4NO7S.C9H5NO5.C9H4O5/c16-7-9(18)12(10(19)8(17)11(7)21)29(26,27)28-20-13(22)5-2-1-4(15(24)25)3-6(5)14(20)23;16-8-10(18)13(11(19)9(17)12(8)22)28(25,26)27-20-14(23)6-2-1-5(4-21)3-7(6)15(20)24;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/h1-3,21H,(H,24,25);1-3,21-22H,4H2;1-4,14H;1-4H.

What are the key properties of (1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?

(1,3-dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate has a molecular weight of 1255.81 g/mol, XLogP of 3.66, 12 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;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is sourced from PubChem (CID 157463164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).