2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid

C28H22O6S2 — CID 54472586

IUPAC2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccc(C=Cc3ccccc3)c(S(=O)(=O)O)c2)ccc1C=Cc1ccccc1
InChIInChI=1S/C28H22O6S2/c29-35(30,31)27-19-25(17-15-23(27)13-11-21-7-3-1-4-8-21)26-18-16-24(28(20-26)36(32,33)34)14-12-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34)
InChIKeyXJJDMJZTBXDMLP-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.19
Rot. Bonds7

About 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid

2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid (PubChem CID 54472586) has the molecular formula C28H22O6S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
PubChem CID54472586
Molecular FormulaC28H22O6S2
Molecular Weight518.61 g/mol
Exact Mass518.09
IUPAC Name2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccc(C=Cc3ccccc3)c(S(=O)(=O)O)c2)ccc1C=Cc1ccccc1
InChIInChI=1S/C28H22O6S2/c29-35(30,31)27-19-25(17-15-23(27)13-11-21-7-3-1-4-8-21)26-18-16-24(28(20-26)36(32,33)34)14-12-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34)
InChIKeyXJJDMJZTBXDMLP-UHFFFAOYSA-N
XLogP6.19
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.19
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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Related Compounds

2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
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
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
CID 162699854
stilbene;sulfuric acid
CID 67612140
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
CID 174778762
4-[2-[4-(6-phenyl-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzene-1,3-disulfonic acid
CID 173044516
5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 157169382
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid (CID 54472586) is 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(-c2ccc(C=Cc3ccccc3)c(S(=O)(=O)O)c2)ccc1C=Cc1ccccc1.
What is the InChIKey of 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid?
The InChIKey is XJJDMJZTBXDMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2/c29-35(30,31)27-19-25(17-15-23(27)13-11-21-7-3-1-4-8-21)26-18-16-24(28(20-26)36(32,33)34)14-12-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34).
What are the key properties of 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid?
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid has a molecular weight of 518.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 54472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).