1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene

C30H22Cl2I2O2S — CID 87903521

IUPAC1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1)C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H22Cl2I2O2S/c31-25-11-7-23(8-12-25)29(19-5-21-1-15-27(33)16-2-21)37(35,36)30(24-9-13-26(32)14-10-24)20-6-22-3-17-28(34)18-4-22/h1-20,29-30H/b19-5+,20-6+
InChIKeyHLQYVUCRGMCSNC-OGBZJDJUSA-N
MW771.28 g/mol
LogP9.83
Rot. Bonds8

About 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene

1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene (PubChem CID 87903521) has the molecular formula C30H22Cl2I2O2S and a molecular weight of 771.28 g/mol. Its IUPAC name is 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene
PubChem CID87903521
Molecular FormulaC30H22Cl2I2O2S
Molecular Weight771.28 g/mol
Exact Mass769.88
IUPAC Name1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1)C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H22Cl2I2O2S/c31-25-11-7-23(8-12-25)29(19-5-21-1-15-27(33)16-2-21)37(35,36)30(24-9-13-26(32)14-10-24)20-6-22-3-17-28(34)18-4-22/h1-20,29-30H/b19-5+,20-6+
InChIKeyHLQYVUCRGMCSNC-OGBZJDJUSA-N
XLogP9.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.28
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene?
The IUPAC name of 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene (CID 87903521) is 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene.
What is the SMILES notation for 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene?
The canonical SMILES for 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene is O=S(=O)(C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1)C(/C=C/c1ccc(I)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene?
The InChIKey is HLQYVUCRGMCSNC-OGBZJDJUSA-N. The full InChI is InChI=1S/C30H22Cl2I2O2S/c31-25-11-7-23(8-12-25)29(19-5-21-1-15-27(33)16-2-21)37(35,36)30(24-9-13-26(32)14-10-24)20-6-22-3-17-28(34)18-4-22/h1-20,29-30H/b19-5+,20-6+.
What are the key properties of 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene?
1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene has a molecular weight of 771.28 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-iodobenzene is sourced from PubChem (CID 87903521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).