methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate

C17H24O6S — CID 87460648

IUPACmethyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
SMILESCOC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H24O6S/c1-12-7-9-13(10-8-12)24(20,21)23-17(5,15(19)22-6)14(18)11-16(2,3)4/h7-10H,11H2,1-6H3
InChIKeyAJKHOUUZXQCMNO-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.64
Rot. Bonds6

About methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate

methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate (PubChem CID 87460648) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
PubChem CID87460648
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Namemethyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
SMILESCOC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H24O6S/c1-12-7-9-13(10-8-12)24(20,21)23-17(5,15(19)22-6)14(18)11-16(2,3)4/h7-10H,11H2,1-6H3
InChIKeyAJKHOUUZXQCMNO-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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Related Compounds

potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
CID 13230226
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate?
The IUPAC name of methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate (CID 87460648) is methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate.
What is the SMILES notation for methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate?
The canonical SMILES for methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate is COC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1)C(=O)CC(C)(C)C.
What is the InChIKey of methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate?
The InChIKey is AJKHOUUZXQCMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-12-7-9-13(10-8-12)24(20,21)23-17(5,15(19)22-6)14(18)11-16(2,3)4/h7-10H,11H2,1-6H3.
What are the key properties of methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate?
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate 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 methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate is sourced from PubChem (CID 87460648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).