(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate

C32H14N4O17S2 — CID 58282172

About (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate

(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate (PubChem CID 58282172) has the molecular formula C32H14N4O17S2 and a molecular weight of 790.61 g/mol. Its IUPAC name is (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate.

Molecular Properties

• Compound Name: (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate
• PubChem CID: 58282172
• Molecular Formula: C32H14N4O17S2
• Molecular Weight: 790.61 g/mol
• Exact Mass: 789.98
• IUPAC Name: (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate
• SMILES: O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(Oc5ccc(S(=O)(=O)On6c(=O)c7cc8c(=O)n(O)c(=O)c8cc7c6=O)cc5)cc4)c(=O)c3cc2c(=O)n1O
• InChI: InChI=1S/C32H14N4O17S2/c37-25-17-9-21-22(10-18(17)26(38)33(25)45)30(42)35(29(21)41)52-54(47,48)15-5-1-13(2-6-15)51-14-3-7-16(8-4-14)55(49,50)53-36-31(43)23-11-19-20(12-24(23)32(36)44)28(40)34(46)27(19)39/h1-12,45-46H
• InChIKey: LWFRYWLBVLHSNT-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 292.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.61
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate?

The IUPAC name of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate (CID 58282172) is (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate.

What is the SMILES notation for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate?

The canonical SMILES for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(Oc5ccc(S(=O)(=O)On6c(=O)c7cc8c(=O)n(O)c(=O)c8cc7c6=O)cc5)cc4)c(=O)c3cc2c(=O)n1O.

What is the InChIKey of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate?

The InChIKey is LWFRYWLBVLHSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14N4O17S2/c37-25-17-9-21-22(10-18(17)26(38)33(25)45)30(42)35(29(21)41)52-54(47,48)15-5-1-13(2-6-15)51-14-3-7-16(8-4-14)55(49,50)53-36-31(43)23-11-19-20(12-24(23)32(36)44)28(40)34(46)27(19)39/h1-12,45-46H.

What are the key properties of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate?

(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate has a molecular weight of 790.61 g/mol, XLogP of -1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate is sourced from PubChem (CID 58282172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).