methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate

C13H15ClO6S — CID 162401101

IUPACmethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@](C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3/t13-/m0/s1
InChIKeyAHBKNMHEYTVVRS-ZDUSSCGKSA-N
MW334.78 g/mol
LogP1.96
Rot. Bonds6

About methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate

methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate (PubChem CID 162401101) has the molecular formula C13H15ClO6S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
PubChem CID162401101
Molecular FormulaC13H15ClO6S
Molecular Weight334.78 g/mol
Exact Mass334.03
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@](C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3/t13-/m0/s1
InChIKeyAHBKNMHEYTVVRS-ZDUSSCGKSA-N
XLogP1.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.96
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 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 132531056
ethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 162401100
(5,5-Dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate
CID 45266880
dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755844
dimethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755852
diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755856
dipropan-2-yl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755861
methyl (3R)-3-(4-chlorophenyl)sulfonyloxybutanoate
CID 10085748
2-Oxopentyl 4-chlorobenzenesulfonate
CID 12821697
2-Oxohexyl 4-chlorobenzenesulfonate
CID 13003240
(5-Methyl-2-oxohexyl) 4-chlorobenzenesulfonate
CID 13003248
Methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
CID 132531059

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate (CID 162401101) is methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate is CCC(=O)[C@](C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The InChIKey is AHBKNMHEYTVVRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate has a molecular weight of 334.78 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 162401101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).