2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid

C28H22O3S — CID 58971886

IUPAC2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O3S/c29-32(30,31)28-9-5-4-8-27(28)21-16-24-14-19-26(20-15-24)25-17-12-23(13-18-25)11-10-22-6-2-1-3-7-22/h1-21H,(H,29,30,31)
InChIKeySWRMMYCMHSMLDN-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.94
Rot. Bonds6

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

2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58971886) has the molecular formula C28H22O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
PubChem CID58971886
Molecular FormulaC28H22O3S
Molecular Weight438.55 g/mol
Exact Mass438.13
IUPAC Name2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O3S/c29-32(30,31)28-9-5-4-8-27(28)21-16-24-14-19-26(20-15-24)25-17-12-23(13-18-25)11-10-22-6-2-1-3-7-22/h1-21H,(H,29,30,31)
InChIKeySWRMMYCMHSMLDN-UHFFFAOYSA-N
XLogP6.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.94
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-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
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
2-[(E)-2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 131989084
disodium;hydride;2-[(E)-2-(2-phenylphenyl)ethenyl]benzenesulfonic acid
CID 173092772
2-(2-phenylethenyl)benzenesulfonamide
CID 149433310
stilbene;sulfuric acid
CID 67612140
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
5-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-[(E)-2-[4-[4-[(E)-2-(4-boronophenyl)ethenyl]phenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 102148843
2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid (CID 58971886) is 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is SWRMMYCMHSMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3S/c29-32(30,31)28-9-5-4-8-27(28)21-16-24-14-19-26(20-15-24)25-17-12-23(13-18-25)11-10-22-6-2-1-3-7-22/h1-21H,(H,29,30,31).
What are the key properties of 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid?
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 438.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58971886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).