propyl 2-(4-methylphenyl)sulfonyloxypropanoate

C13H18O5S — CID 138738498

IUPACpropyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-4-9-17-13(14)11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyJSUCAACPCGDUGD-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.04
Rot. Bonds6

About propyl 2-(4-methylphenyl)sulfonyloxypropanoate

propyl 2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 138738498) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is propyl 2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namepropyl 2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID138738498
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namepropyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-4-9-17-13(14)11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyJSUCAACPCGDUGD-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.04
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

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
CID 160649722
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
CID 172847103
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of propyl 2-(4-methylphenyl)sulfonyloxypropanoate (CID 138738498) is propyl 2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for propyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for propyl 2-(4-methylphenyl)sulfonyloxypropanoate is CCCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of propyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is JSUCAACPCGDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-9-17-13(14)11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3.
What are the key properties of propyl 2-(4-methylphenyl)sulfonyloxypropanoate?
propyl 2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 286.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 138738498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).