2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid

C30H22N2O11S2 — CID 149055800

About 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid

2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid (PubChem CID 149055800) has the molecular formula C30H22N2O11S2 and a molecular weight of 650.64 g/mol. Its IUPAC name is 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid
• PubChem CID: 149055800
• Molecular Formula: C30H22N2O11S2
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.07
• IUPAC Name: 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid
• SMILES: Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(O)N(C)C6=O)cc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H22N2O11S2/c1-15-3-7-19(25(11-15)44(37,38)39)20-8-4-16(12-26(20)45(40,41)42)32-29(35)22-10-6-18(14-24(22)30(32)36)43-17-5-9-21-23(13-17)28(34)31(2)27(21)33/h3-14,28,34H,1-2H3,(H,37,38,39)(H,40,41,42)
• InChIKey: QKSDRAQAPHOKJI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 195.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid?

The IUPAC name of 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid (CID 149055800) is 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid is Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(O)N(C)C6=O)cc4C3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid?

The InChIKey is QKSDRAQAPHOKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O11S2/c1-15-3-7-19(25(11-15)44(37,38)39)20-8-4-16(12-26(20)45(40,41)42)32-29(35)22-10-6-18(14-24(22)30(32)36)43-17-5-9-21-23(13-17)28(34)31(2)27(21)33/h3-14,28,34H,1-2H3,(H,37,38,39)(H,40,41,42).

What are the key properties of 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid?

2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid has a molecular weight of 650.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(3-hydroxy-2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-dioxoisoindol-2-yl]-2-sulfophenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 149055800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).