2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde

C15H12I2O3S — CID 87581043

IUPAC2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde
SMILESO=CC(c1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C15H12I2O3S/c16-13-5-1-11(2-6-13)10-21(19,20)15(9-18)12-3-7-14(17)8-4-12/h1-9,15H,10H2
InChIKeyCURJDCNVMJFYIF-UHFFFAOYSA-N
MW526.13 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde

2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde (PubChem CID 87581043) has the molecular formula C15H12I2O3S and a molecular weight of 526.13 g/mol. Its IUPAC name is 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde.

Molecular Properties

Compound Name2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde
PubChem CID87581043
Molecular FormulaC15H12I2O3S
Molecular Weight526.13 g/mol
Exact Mass525.86
IUPAC Name2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde
SMILESO=CC(c1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C15H12I2O3S/c16-13-5-1-11(2-6-13)10-21(19,20)15(9-18)12-3-7-14(17)8-4-12/h1-9,15H,10H2
InChIKeyCURJDCNVMJFYIF-UHFFFAOYSA-N
XLogP3.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.13
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde?
The IUPAC name of 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde (CID 87581043) is 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde.
What is the SMILES notation for 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde?
The canonical SMILES for 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde is O=CC(c1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde?
The InChIKey is CURJDCNVMJFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2O3S/c16-13-5-1-11(2-6-13)10-21(19,20)15(9-18)12-3-7-14(17)8-4-12/h1-9,15H,10H2.
What are the key properties of 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde?
2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde has a molecular weight of 526.13 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde is sourced from PubChem (CID 87581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).