2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid

C28H22O6S2 — CID 54085453

IUPAC2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
SMILESO=S(=O)(O)C(=Cc1ccccc1)c1ccc(-c2ccc(C(=Cc3ccccc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C28H22O6S2/c29-35(30,31)27(19-21-7-3-1-4-8-21)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28(36(32,33)34)20-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34)
InChIKeyMQDBGHZVYLTFMG-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.13
Rot. Bonds7

About 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid

2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid (PubChem CID 54085453) has the molecular formula C28H22O6S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
PubChem CID54085453
Molecular FormulaC28H22O6S2
Molecular Weight518.61 g/mol
Exact Mass518.09
IUPAC Name2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
SMILESO=S(=O)(O)C(=Cc1ccccc1)c1ccc(-c2ccc(C(=Cc3ccccc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C28H22O6S2/c29-35(30,31)27(19-21-7-3-1-4-8-21)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28(36(32,33)34)20-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34)
InChIKeyMQDBGHZVYLTFMG-UHFFFAOYSA-N
XLogP6.13
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 ≤ 56.13
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

(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline
CID 5351957
4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
CID 90486972
1,2-diphenylethenesulfonamide
CID 54513105
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
CID 172794141
CID 172794141
1,5-diphenylpenta-1,4-diene-2,4-disulfonic acid
CID 123152820
1-(1,2-diphenylethenyl)-4-phenylbenzene
CID 54005685
3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 87126626
1,4-diphenylbenzene;[(1E,3E)-1,3,4-triphenylbuta-1,3-dien-2-yl]benzene
CID 22765483
CID 175911579
CID 175911579
2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
CID 159269897
stilbene;sulfuric acid
CID 67612140

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid?
The IUPAC name of 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid (CID 54085453) is 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid.
What is the SMILES notation for 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid?
The canonical SMILES for 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid is O=S(=O)(O)C(=Cc1ccccc1)c1ccc(-c2ccc(C(=Cc3ccccc3)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid?
The InChIKey is MQDBGHZVYLTFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2/c29-35(30,31)27(19-21-7-3-1-4-8-21)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28(36(32,33)34)20-22-9-5-2-6-10-22/h1-20H,(H,29,30,31)(H,32,33,34).
What are the key properties of 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid?
2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid has a molecular weight of 518.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid is sourced from PubChem (CID 54085453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).