2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde

C22H17FO3S — CID 21099412

IUPAC2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde
SMILESO=CCc1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO3S/c23-20-11-7-17(8-12-20)5-6-18-9-13-21(14-10-18)27(25,26)22-4-2-1-3-19(22)15-16-24/h1-14,16H,15H2/b6-5+
InChIKeyQXBQRTFIAKSFJG-AATRIKPKSA-N
MW380.44 g/mol
LogP4.57
Rot. Bonds6

About 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde

2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde (PubChem CID 21099412) has the molecular formula C22H17FO3S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde
PubChem CID21099412
Molecular FormulaC22H17FO3S
Molecular Weight380.44 g/mol
Exact Mass380.09
IUPAC Name2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde
SMILESO=CCc1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO3S/c23-20-11-7-17(8-12-20)5-6-18-9-13-21(14-10-18)27(25,26)22-4-2-1-3-19(22)15-16-24/h1-14,16H,15H2/b6-5+
InChIKeyQXBQRTFIAKSFJG-AATRIKPKSA-N
XLogP4.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde?
The IUPAC name of 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde (CID 21099412) is 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde?
The canonical SMILES for 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde is O=CCc1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde?
The InChIKey is QXBQRTFIAKSFJG-AATRIKPKSA-N. The full InChI is InChI=1S/C22H17FO3S/c23-20-11-7-17(8-12-20)5-6-18-9-13-21(14-10-18)27(25,26)22-4-2-1-3-19(22)15-16-24/h1-14,16H,15H2/b6-5+.
What are the key properties of 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde?
2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde has a molecular weight of 380.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]acetaldehyde is sourced from PubChem (CID 21099412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).