ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate

C12H16O5S — CID 12761561

IUPACethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)[C@@H](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/t10-/m1/s1
InChIKeySNLMUZGICZJWKN-SNVBAGLBSA-N
MW272.32 g/mol
LogP1.65
Rot. Bonds5

About ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate

ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 12761561) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID12761561
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)[C@@H](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/t10-/m1/s1
InChIKeySNLMUZGICZJWKN-SNVBAGLBSA-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

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
Ethanol, 2-methoxy-, 1-(4-methylbenzenesulfonate)
CID 86977
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
2-(p-Toluenesulfonyloxy)acetic Acid
CID 226266
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
2-Ethoxyethyl 4-methylbenzene-1-sulfonate
CID 4125390
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Oxetan-3-yl 4-methylbenzene-1-sulfonate
CID 13153907

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate (CID 12761561) is ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate is CCOC(=O)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is SNLMUZGICZJWKN-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-methylphenyl)sulfonyloxypropanoate?
ethyl (2R)-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 (2R)-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 12761561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).