tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate

C24H28O6S — CID 18731154

IUPACtert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate
SMILESC=Cc1ccc(CS(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H28O6S/c1-6-18-12-14-19(15-13-18)16-31(27,28)29-17-24(5,22(26)30-23(2,3)4)21(25)20-10-8-7-9-11-20/h6-15H,1,16-17H2,2-5H3
InChIKeyXKNQVKCMFNBJAL-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.41
Rot. Bonds9

About tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate

tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 18731154) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate
PubChem CID18731154
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Nametert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate
SMILESC=Cc1ccc(CS(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H28O6S/c1-6-18-12-14-19(15-13-18)16-31(27,28)29-17-24(5,22(26)30-23(2,3)4)21(25)20-10-8-7-9-11-20/h6-15H,1,16-17H2,2-5H3
InChIKeyXKNQVKCMFNBJAL-UHFFFAOYSA-N
XLogP4.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-3-(4-phenylphenyl)propanoate
CID 2756708
Ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate
CID 15256662
2-(Biphenyl-4-carbonyl)-3-oxo-butyric acid ethyl ester
CID 2756667
Ethyl 2-[(4-methylphenyl)methyl]-3-oxo-3-phenylpropanoate
CID 43906910
Ethyl 3-oxo-3-(4'-pentylbiphenyl-4-yl)propionate
CID 129743832
Diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate
CID 54442826
[4-[2-(2,4-Difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866324
[4-[3-Ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid
CID 70866334
[4-[2-(3,4-Difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866354
[4-[3-Ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866366
[4-[3-Ethoxy-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid
CID 70866435
[4-[3-Ethoxy-2-(2-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate (CID 18731154) is tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate is C=Cc1ccc(CS(=O)(=O)OCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is XKNQVKCMFNBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S/c1-6-18-12-14-19(15-13-18)16-31(27,28)29-17-24(5,22(26)30-23(2,3)4)21(25)20-10-8-7-9-11-20/h6-15H,1,16-17H2,2-5H3.
What are the key properties of tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate?
tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 444.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethenylphenyl)methylsulfonyloxymethyl]-2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 18731154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).