tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate

C25H30O5S — CID 20710298

IUPACtert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30O5S/c1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29/h7-15H,1,16-17H2,2-6H3
InChIKeyHXUNLXCMGJKXPP-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate

tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate (PubChem CID 20710298) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate
PubChem CID20710298
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30O5S/c1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29/h7-15H,1,16-17H2,2-6H3
InChIKeyHXUNLXCMGJKXPP-UHFFFAOYSA-N
XLogP4.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate?
The IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate (CID 20710298) is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate.
What is the SMILES notation for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate?
The canonical SMILES for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate is C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate?
The InChIKey is HXUNLXCMGJKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29/h7-15H,1,16-17H2,2-6H3.
What are the key properties of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate?
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate has a molecular weight of 442.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate is sourced from PubChem (CID 20710298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).