4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

C28H20Cl2O6S2 — CID 87485430

About 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 87485430) has the molecular formula C28H20Cl2O6S2 and a molecular weight of 587.50 g/mol. Its IUPAC name is 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 87485430
• Molecular Formula: C28H20Cl2O6S2
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.01
• IUPAC Name: 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Cl)c(/C=C/c2ccc(-c3ccc(/C=C/c4cc(S(=O)(=O)O)ccc4Cl)cc3)cc2)c1
• InChI: InChI=1S/C28H20Cl2O6S2/c29-27-15-13-25(37(31,32)33)17-23(27)11-5-19-1-7-21(8-2-19)22-9-3-20(4-10-22)6-12-24-18-26(38(34,35)36)14-16-28(24)30/h1-18H,(H,31,32,33)(H,34,35,36)/b11-5+,12-6+
• InChIKey: GDFMPKQRGSSIBN-YDWXAUTNSA-N
• XLogP: 7.49
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (CID 87485430) is 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)c(/C=C/c2ccc(-c3ccc(/C=C/c4cc(S(=O)(=O)O)ccc4Cl)cc3)cc2)c1.

What is the InChIKey of 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is GDFMPKQRGSSIBN-YDWXAUTNSA-N. The full InChI is InChI=1S/C28H20Cl2O6S2/c29-27-15-13-25(37(31,32)33)17-23(27)11-5-19-1-7-21(8-2-19)22-9-3-20(4-10-22)6-12-24-18-26(38(34,35)36)14-16-28(24)30/h1-18H,(H,31,32,33)(H,34,35,36)/b11-5+,12-6+.

What are the key properties of 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?

4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 587.50 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 87485430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).