tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate

C17H24O6S — CID 11013720

IUPACtert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate
SMILESCC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O6S/c1-12-7-9-14(10-8-12)24(20,21)22-11-17(6,13(2)18)15(19)23-16(3,4)5/h7-10H,11H2,1-6H3
InChIKeyBDVSYMIUOUTJIN-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate

tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate (PubChem CID 11013720) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate
PubChem CID11013720
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Nametert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate
SMILESCC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O6S/c1-12-7-9-14(10-8-12)24(20,21)22-11-17(6,13(2)18)15(19)23-16(3,4)5/h7-10H,11H2,1-6H3
InChIKeyBDVSYMIUOUTJIN-UHFFFAOYSA-N
XLogP2.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate (CID 11013720) is tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate is CC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate?
The InChIKey is BDVSYMIUOUTJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-12-7-9-14(10-8-12)24(20,21)22-11-17(6,13(2)18)15(19)23-16(3,4)5/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate?
tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate has a molecular weight of 356.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate is sourced from PubChem (CID 11013720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).