2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate

C42H29F4N3O25S2 — CID 158717365

About 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate

2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate (PubChem CID 158717365) has the molecular formula C42H29F4N3O25S2 and a molecular weight of 1115.82 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate
• PubChem CID: 158717365
• Molecular Formula: C42H29F4N3O25S2
• Molecular Weight: 1115.82 g/mol
• Exact Mass: 1115.05
• IUPAC Name: 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CC(F)(F)CO)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)CC(F)(F)CO.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C12H9F2NO8S.C12H11F2NO7S.C9H5NO5.C9H4O5/c13-12(14,4-16)5-24(21,22)23-15-9(17)7-2-1-6(11(19)20)3-8(7)10(15)18;13-12(14,5-17)6-23(20,21)22-15-10(18)8-2-1-7(4-16)3-9(8)11(15)19;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/h1-3,16H,4-5H2,(H,19,20);1-3,16-17H,4-6H2;1-4,14H;1-4H
• InChIKey: IJMDAJRKEOXVPX-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 413.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.82
LogP ≤ 5	0.27
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 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate?

The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate (CID 158717365) is 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate.

What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate?

The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate is O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)CC(F)(F)CO)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)CC(F)(F)CO.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate?

The InChIKey is IJMDAJRKEOXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO8S.C12H11F2NO7S.C9H5NO5.C9H4O5/c13-12(14,4-16)5-24(21,22)23-15-9(17)7-2-1-6(11(19)20)3-8(7)10(15)18;13-12(14,5-17)6-23(20,21)22-15-10(18)8-2-1-7(4-16)3-9(8)11(15)19;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/h1-3,16H,4-5H2,(H,19,20);1-3,16-17H,4-6H2;1-4,14H;1-4H.

What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate?

2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 1115.82 g/mol, XLogP of 0.27, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-3-hydroxypropyl)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] 2,2-difluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 158717365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).