2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

C30H16N2O15S2 — CID 58288737

About 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 58288737) has the molecular formula C30H16N2O15S2 and a molecular weight of 708.59 g/mol. Its IUPAC name is 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 58288737
• Molecular Formula: C30H16N2O15S2
• Molecular Weight: 708.59 g/mol
• Exact Mass: 708.00
• IUPAC Name: 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=COc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
• InChI: InChI=1S/C30H16N2O15S2/c33-15-44-19-6-12-23-25(14-19)29(37)32(27(23)35)47-49(42,43)21-9-4-18(5-10-21)45-17-2-7-20(8-3-17)48(40,41)46-31-26(34)22-11-1-16(30(38)39)13-24(22)28(31)36/h1-15H,(H,38,39)
• InChIKey: CWOXVBOKQXMCPL-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 234.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (CID 58288737) is 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is O=COc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O.

What is the InChIKey of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is CWOXVBOKQXMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O15S2/c33-15-44-19-6-12-23-25(14-19)29(37)32(27(23)35)47-49(42,43)21-9-4-18(5-10-21)45-17-2-7-20(8-3-17)48(40,41)46-31-26(34)22-11-1-16(30(38)39)13-24(22)28(31)36/h1-15H,(H,38,39).

What are the key properties of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 708.59 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 58288737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).