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

C28H20Cl2O6S2 — CID 87485430

IUPAC4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(/C=C/c2ccc(-c3ccc(/C=C/c4cc(S(=O)(=O)O)ccc4Cl)cc3)cc2)c1
InChIInChI=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+
InChIKeyGDFMPKQRGSSIBN-YDWXAUTNSA-N
MW587.50 g/mol
LogP7.49
Rot. Bonds7

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 Name4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
PubChem CID87485430
Molecular FormulaC28H20Cl2O6S2
Molecular Weight587.50 g/mol
Exact Mass586.01
IUPAC Name4-chloro-3-[(E)-2-[4-[4-[(E)-2-(2-chloro-5-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(/C=C/c2ccc(-c3ccc(/C=C/c4cc(S(=O)(=O)O)ccc4Cl)cc3)cc2)c1
InChIInChI=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+
InChIKeyGDFMPKQRGSSIBN-YDWXAUTNSA-N
XLogP7.49
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).