5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid

C14H10I2O3S — CID 162699854

IUPAC5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(I)ccc1/C=C/c1ccc(I)cc1
InChIInChI=1S/C14H10I2O3S/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)20(17,18)19/h1-9H,(H,17,18,19)/b4-1+
InChIKeyINCLJCYNTKIYMG-DAFODLJHSA-N
MW512.11 g/mol
LogP4.31
Rot. Bonds3

About 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid

5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid (PubChem CID 162699854) has the molecular formula C14H10I2O3S and a molecular weight of 512.11 g/mol. Its IUPAC name is 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
PubChem CID162699854
Molecular FormulaC14H10I2O3S
Molecular Weight512.11 g/mol
Exact Mass511.84
IUPAC Name5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(I)ccc1/C=C/c1ccc(I)cc1
InChIInChI=1S/C14H10I2O3S/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)20(17,18)19/h1-9H,(H,17,18,19)/b4-1+
InChIKeyINCLJCYNTKIYMG-DAFODLJHSA-N
XLogP4.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.11
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
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-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
2-amino-5-iodobenzenesulfonic acid
CID 11087848
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
1-iodo-4-[2-[2-(4-iodophenyl)ethenylsulfonyl]ethenyl]benzene
CID 139796527

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid (CID 162699854) is 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(I)ccc1/C=C/c1ccc(I)cc1.
What is the InChIKey of 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is INCLJCYNTKIYMG-DAFODLJHSA-N. The full InChI is InChI=1S/C14H10I2O3S/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)20(17,18)19/h1-9H,(H,17,18,19)/b4-1+.
What are the key properties of 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid?
5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 512.11 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 162699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).