ethyl 2-(4-methylphenyl)sulfonyloxypropanoate

C12H16O5S — CID 562846

IUPACethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-4-16-12(13)10(3)17-18(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeySNLMUZGICZJWKN-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.65
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfonyloxypropanoate

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 562846) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID562846
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-4-16-12(13)10(3)17-18(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeySNLMUZGICZJWKN-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.65
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

propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
CID 160649722
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
CID 172847103
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxypropanoate (CID 562846) is ethyl 2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyloxypropanoate is CCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is SNLMUZGICZJWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-16-12(13)10(3)17-18(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 272.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 562846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).