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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Related Compounds

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
1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
CID 87210953
1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 66937867
1,2-dichloro-4-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
CID 173033063
1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene
CID 87211070
4-bromo-1-[(E)-3-[(E)-3-(4-bromo-2-chlorophenyl)-1-(4-chlorophenyl)prop-2-enyl]sulfonyl-3-(4-chlorophenyl)prop-1-enyl]-2-chlorobenzene
CID 87962304
2-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]-1,3,5-trimethoxybenzene
CID 68558076
4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
CID 87211067
1-chloro-4-[3-(4-chlorophenyl)but-1-enyl]benzene
CID 71334740
1-chloro-4-[(E)-3-(4-chlorophenyl)but-1-enyl]benzene
CID 11425891
1-iodo-4-[2-[2-(4-iodophenyl)ethenylsulfonyl]ethenyl]benzene
CID 139796527
2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene
CID 87962814

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).