2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate

C21H24O6S — CID 139700681

IUPAC2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C21H24O6S/c1-15-11-13-18(14-12-15)28(24,25)27-21(5,16(2)22)19(23)26-20(3,4)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyMCBZCFCNUXKJAP-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.53
Rot. Bonds7

About 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate

2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (PubChem CID 139700681) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
PubChem CID139700681
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C21H24O6S/c1-15-11-13-18(14-12-15)28(24,25)27-21(5,16(2)22)19(23)26-20(3,4)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyMCBZCFCNUXKJAP-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.53
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 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The IUPAC name of 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (CID 139700681) is 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is CC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The InChIKey is MCBZCFCNUXKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c1-15-11-13-18(14-12-15)28(24,25)27-21(5,16(2)22)19(23)26-20(3,4)17-9-7-6-8-10-17/h6-14H,1-5H3.
What are the key properties of 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate has a molecular weight of 404.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is sourced from PubChem (CID 139700681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).