dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate

C25H24O5S — CID 21265742

IUPACdibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate
SMILESCS(=O)c1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24O5S/c1-31(28)22-14-12-19(13-15-22)16-23(24(26)29-17-20-8-4-2-5-9-20)25(27)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3
InChIKeyYRRLOIMPMNYNDC-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.07
Rot. Bonds9

About dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate

dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate (PubChem CID 21265742) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate
PubChem CID21265742
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Namedibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate
SMILESCS(=O)c1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24O5S/c1-31(28)22-14-12-19(13-15-22)16-23(24(26)29-17-20-8-4-2-5-9-20)25(27)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3
InChIKeyYRRLOIMPMNYNDC-UHFFFAOYSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
4-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-3-phenyl-pyran-2-one
CID 11190106
4-(4-Methanesulfonyl-phenyl)-3,6-diphenyl-pyran-2-one
CID 11292569
6-(4-Ethyl-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11327882
6-(4-Methanesulfonyl-phenyl)-3,4-diphenyl-pyran-2-one
CID 11304193
6-(4-Ethyl-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11396299
3-(4-Methanesulfonyl-phenyl)-4,6-diphenyl-pyran-2-one
CID 11475133
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate (CID 21265742) is dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate is CS(=O)c1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate?
The InChIKey is YRRLOIMPMNYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c1-31(28)22-14-12-19(13-15-22)16-23(24(26)29-17-20-8-4-2-5-9-20)25(27)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3.
What are the key properties of dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate?
dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate has a molecular weight of 436.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate is sourced from PubChem (CID 21265742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).