[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate

C33H20F6N2O12S2 — CID 87580949

About [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate

[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate (PubChem CID 87580949) has the molecular formula C33H20F6N2O12S2 and a molecular weight of 814.65 g/mol. Its IUPAC name is [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate
• PubChem CID: 87580949
• Molecular Formula: C33H20F6N2O12S2
• Molecular Weight: 814.65 g/mol
• Exact Mass: 814.04
• IUPAC Name: [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate
• SMILES: COc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
• InChI: InChI=1S/C33H20F6N2O12S2/c1-50-19-5-9-21(10-6-19)54(46,47)52-40-27(42)23-13-3-17(15-25(23)29(40)44)31(32(34,35)36,33(37,38)39)18-4-14-24-26(16-18)30(45)41(28(24)43)53-55(48,49)22-11-7-20(51-2)8-12-22/h3-16H,1-2H3
• InChIKey: HQDJRIOGGHPHGD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 179.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate?

The IUPAC name of [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate (CID 87580949) is [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate.

What is the SMILES notation for [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate?

The canonical SMILES for [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1.

What is the InChIKey of [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate?

The InChIKey is HQDJRIOGGHPHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O12S2/c1-50-19-5-9-21(10-6-19)54(46,47)52-40-27(42)23-13-3-17(15-25(23)29(40)44)31(32(34,35)36,33(37,38)39)18-4-14-24-26(16-18)30(45)41(28(24)43)53-55(48,49)22-11-7-20(51-2)8-12-22/h3-16H,1-2H3.

What are the key properties of [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate?

[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate has a molecular weight of 814.65 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 87580949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).