2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde

C28H18O4S — CID 88759989

IUPAC2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(-c2ccccc2)ccc1Sc1ccc(-c2ccccc2)cc1C(=O)C=O
InChIInChI=1S/C28H18O4S/c29-17-25(31)23-15-21(19-7-3-1-4-8-19)11-13-27(23)33-28-14-12-22(16-24(28)26(32)18-30)20-9-5-2-6-10-20/h1-18H
InChIKeyRGKWLFSWAIFJCO-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.93
Rot. Bonds8

About 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde

2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde (PubChem CID 88759989) has the molecular formula C28H18O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde
PubChem CID88759989
Molecular FormulaC28H18O4S
Molecular Weight450.52 g/mol
Exact Mass450.09
IUPAC Name2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(-c2ccccc2)ccc1Sc1ccc(-c2ccccc2)cc1C(=O)C=O
InChIInChI=1S/C28H18O4S/c29-17-25(31)23-15-21(19-7-3-1-4-8-19)11-13-27(23)33-28-14-12-22(16-24(28)26(32)18-30)20-9-5-2-6-10-20/h1-18H
InChIKeyRGKWLFSWAIFJCO-UHFFFAOYSA-N
XLogP5.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxaldehydoylphenyl)sulfanylphenyl]-2-oxoacetaldehyde
CID 88759988
2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
CID 54529967
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde
CID 175598919
1,1'-biphenyl;oxaldehydic acid
CID 23024065
2-[2-[2-(2-hydroxyethoxy)-5-phenylphenyl]sulfanyl-4-phenylphenoxy]ethanol
CID 86027705
disodium;4-phenylphthalate
CID 134868344
[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-phenylmethanone
CID 15262738
2-chloro-1-(2-fluoro-5-phenylphenyl)ethanone
CID 83988612
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde (CID 88759989) is 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde is O=CC(=O)c1cc(-c2ccccc2)ccc1Sc1ccc(-c2ccccc2)cc1C(=O)C=O.
What is the InChIKey of 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde?
The InChIKey is RGKWLFSWAIFJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4S/c29-17-25(31)23-15-21(19-7-3-1-4-8-19)11-13-27(23)33-28-14-12-22(16-24(28)26(32)18-30)20-9-5-2-6-10-20/h1-18H.
What are the key properties of 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde?
2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde has a molecular weight of 450.52 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxaldehydoyl-4-phenylphenyl)sulfanyl-5-phenylphenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 88759989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).