2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

C28H21ClO3S — CID 131989084

IUPAC2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1/C=C/c1ccccc1-c1ccccc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClO3S/c29-25-19-14-21(15-20-25)13-16-22-7-1-4-10-26(22)27-11-5-2-8-23(27)17-18-24-9-3-6-12-28(24)33(30,31)32/h1-20H,(H,30,31,32)/b16-13+,18-17+
InChIKeyZPGSGRVWPKRBKS-MTUSAYGMSA-N
MW472.99 g/mol
LogP7.59
Rot. Bonds6

About 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid

2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 131989084) has the molecular formula C28H21ClO3S and a molecular weight of 472.99 g/mol. Its IUPAC name is 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
PubChem CID131989084
Molecular FormulaC28H21ClO3S
Molecular Weight472.99 g/mol
Exact Mass472.09
IUPAC Name2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1/C=C/c1ccccc1-c1ccccc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClO3S/c29-25-19-14-21(15-20-25)13-16-22-7-1-4-10-26(22)27-11-5-2-8-23(27)17-18-24-9-3-6-12-28(24)33(30,31)32/h1-20H,(H,30,31,32)/b16-13+,18-17+
InChIKeyZPGSGRVWPKRBKS-MTUSAYGMSA-N
XLogP7.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(E)-2-[2-[2-[(Z)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 101472546
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
disodium;hydride;2-[(E)-2-(2-phenylphenyl)ethenyl]benzenesulfonic acid
CID 173092772
1-methoxy-2-[(E)-2-[4-[4-[(E)-2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene;2-[(E)-2-[4-[4-[(E)-2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 165096069
4-[(E)-2-[2-(4-chlorophenyl)phenyl]ethenyl]benzoic acid
CID 22400848
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[2-(4-chlorophenyl)ethenyl]-N,N-dimethylaniline
CID 53425877
2-ethenylbenzenesulfonic acid
CID 161490655
2-(2-phenylethenyl)benzenesulfonamide
CID 149433310
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
CID 102019172

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid (CID 131989084) is 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1/C=C/c1ccccc1-c1ccccc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is ZPGSGRVWPKRBKS-MTUSAYGMSA-N. The full InChI is InChI=1S/C28H21ClO3S/c29-25-19-14-21(15-20-25)13-16-22-7-1-4-10-26(22)27-11-5-2-8-23(27)17-18-24-9-3-6-12-28(24)33(30,31)32/h1-20H,(H,30,31,32)/b16-13+,18-17+.
What are the key properties of 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid?
2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 472.99 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 131989084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).