ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate

C24H22O5S — CID 12587250

IUPACethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22O5S/c1-2-29-24(26)22(25)23(30(27,28)20-16-10-5-11-17-20)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21,23H,2H2,1H3
InChIKeyMXMMOYDDYLYFTK-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.79
Rot. Bonds8

About ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate

ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate (PubChem CID 12587250) has the molecular formula C24H22O5S and a molecular weight of 422.50 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate
PubChem CID12587250
Molecular FormulaC24H22O5S
Molecular Weight422.50 g/mol
Exact Mass422.12
IUPAC Nameethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22O5S/c1-2-29-24(26)22(25)23(30(27,28)20-16-10-5-11-17-20)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21,23H,2H2,1H3
InChIKeyMXMMOYDDYLYFTK-UHFFFAOYSA-N
XLogP3.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
Methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
CID 139256351
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
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
[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate
CID 58292119
potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
CID 58292201
ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate
CID 58292296
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
Methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58344217
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate (CID 12587250) is ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate is CCOC(=O)C(=O)C(C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate?
The InChIKey is MXMMOYDDYLYFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5S/c1-2-29-24(26)22(25)23(30(27,28)20-16-10-5-11-17-20)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21,23H,2H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate?
ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate has a molecular weight of 422.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-2-oxo-4,4-diphenylbutanoate is sourced from PubChem (CID 12587250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).