ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate

C25H24O5S — CID 12587251

IUPACethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24O5S/c1-3-30-25(27)23(26)24(31(28,29)21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3
InChIKeyQNVLETJUNNKWQU-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.10
Rot. Bonds8

About ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate

ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate (PubChem CID 12587251) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate
PubChem CID12587251
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24O5S/c1-3-30-25(27)23(26)24(31(28,29)21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3
InChIKeyQNVLETJUNNKWQU-UHFFFAOYSA-N
XLogP4.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate 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

[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168563
2-(3,4-Dimethylphenyl)-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1739578
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
trans-Dihydrorofecoxib
CID 44323766
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate
CID 15549911
Dihydro-Rofecoxib
CID 74994976
Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
Methyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylate
CID 22917299

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate (CID 12587251) is ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate is CCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate?
The InChIKey is QNVLETJUNNKWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c1-3-30-25(27)23(26)24(31(28,29)21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate?
ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate has a molecular weight of 436.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-4,4-diphenylbutanoate is sourced from PubChem (CID 12587251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).