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

C30H16N2O15S2 — CID 88933476

IUPAC2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C30H16N2O15S2/c33-25-21-11-1-15(29(37)38)13-23(21)27(35)31(25)46-48(41,42)19-7-3-17(4-8-19)45-18-5-9-20(10-6-18)49(43,44)47-32-26(34)22-12-2-16(30(39)40)14-24(22)28(32)36/h1-14H,(H,37,38)(H,39,40)
InChIKeyGFHAZLKURKQNBB-UHFFFAOYSA-N
MW708.59 g/mol
LogP2.71
Rot. Bonds10

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

2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 88933476) has the molecular formula C30H16N2O15S2 and a molecular weight of 708.59 g/mol. Its IUPAC name is 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID88933476
Molecular FormulaC30H16N2O15S2
Molecular Weight708.59 g/mol
Exact Mass708.00
IUPAC Name2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C30H16N2O15S2/c33-25-21-11-1-15(29(37)38)13-23(21)27(35)31(25)46-48(41,42)19-7-3-17(4-8-19)45-18-5-9-20(10-6-18)49(43,44)47-32-26(34)22-12-2-16(30(39)40)14-24(22)28(32)36/h1-14H,(H,37,38)(H,39,40)
InChIKeyGFHAZLKURKQNBB-UHFFFAOYSA-N
XLogP2.71
TPSA245.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (CID 88933476) is 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(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-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is GFHAZLKURKQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O15S2/c33-25-21-11-1-15(29(37)38)13-23(21)27(35)31(25)46-48(41,42)19-7-3-17(4-8-19)45-18-5-9-20(10-6-18)49(43,44)47-32-26(34)22-12-2-16(30(39)40)14-24(22)28(32)36/h1-14H,(H,37,38)(H,39,40).
What are the key properties of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[4-(5-carboxy-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 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 88933476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).