methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate

C13H18O5S — CID 15506021

IUPACmethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H18O5S/c1-9(2)12(13(14)17-4)18-19(15,16)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3
InChIKeyZXCVDJOEPSOWDG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate

methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 15506021) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID15506021
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H18O5S/c1-9(2)12(13(14)17-4)18-19(15,16)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3
InChIKeyZXCVDJOEPSOWDG-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (CID 15506021) is methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is ZXCVDJOEPSOWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9(2)12(13(14)17-4)18-19(15,16)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3.
What are the key properties of methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 286.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 15506021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).