1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene

C30H22F2I2O2S — CID 87903581

About 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene

1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene (PubChem CID 87903581) has the molecular formula C30H22F2I2O2S and a molecular weight of 738.38 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene.

Molecular Properties

• Compound Name: 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene
• PubChem CID: 87903581
• Molecular Formula: C30H22F2I2O2S
• Molecular Weight: 738.38 g/mol
• Exact Mass: 737.94
• IUPAC Name: 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene
• SMILES: O=S(=O)(C(/C=C/c1ccc(F)cc1)c1ccc(I)cc1)C(/C=C/c1ccc(F)cc1)c1ccc(I)cc1
• InChI: InChI=1S/C30H22F2I2O2S/c31-25-11-1-21(2-12-25)5-19-29(23-7-15-27(33)16-8-23)37(35,36)30(24-9-17-28(34)18-10-24)20-6-22-3-13-26(32)14-4-22/h1-20,29-30H/b19-5+,20-6+
• InChIKey: CMMLFDCRPKZZRP-OGBZJDJUSA-N
• XLogP: 8.80
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.38
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene?

The IUPAC name of 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene (CID 87903581) is 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene.

What is the SMILES notation for 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene?

The canonical SMILES for 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene is O=S(=O)(C(/C=C/c1ccc(F)cc1)c1ccc(I)cc1)C(/C=C/c1ccc(F)cc1)c1ccc(I)cc1.

What is the InChIKey of 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene?

The InChIKey is CMMLFDCRPKZZRP-OGBZJDJUSA-N. The full InChI is InChI=1S/C30H22F2I2O2S/c31-25-11-1-21(2-12-25)5-19-29(23-7-15-27(33)16-8-23)37(35,36)30(24-9-17-28(34)18-10-24)20-6-22-3-13-26(32)14-4-22/h1-20,29-30H/b19-5+,20-6+.

What are the key properties of 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene?

1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene has a molecular weight of 738.38 g/mol, XLogP of 8.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene is sourced from PubChem (CID 87903581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).