2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid

C24H12N2O11S — CID 25233513

About 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 25233513) has the molecular formula C24H12N2O11S and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 25233513
• Molecular Formula: C24H12N2O11S
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.02
• IUPAC Name: 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c(S(=O)(=O)O)c1)C2=O
• InChI: InChI=1S/C24H12N2O11S/c27-19-13-4-1-10(23(31)32)7-15(13)21(29)25(19)12-3-6-17(18(9-12)38(35,36)37)26-20(28)14-5-2-11(24(33)34)8-16(14)22(26)30/h1-9H,(H,31,32)(H,33,34)(H,35,36,37)
• InChIKey: NYIRASDIDHMCBO-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 203.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 25233513) is 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c(S(=O)(=O)O)c1)C2=O.

What is the InChIKey of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is NYIRASDIDHMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O11S/c27-19-13-4-1-10(23(31)32)7-15(13)21(29)25(19)12-3-6-17(18(9-12)38(35,36)37)26-20(28)14-5-2-11(24(33)34)8-16(14)22(26)30/h1-9H,(H,31,32)(H,33,34)(H,35,36,37).

What are the key properties of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 536.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 25233513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).