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

C14H20O5S — CID 14008484

IUPACethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C14H20O5S/c1-5-18-14(15)13(10(2)3)19-20(16,17)12-8-6-11(4)7-9-12/h6-10,13H,5H2,1-4H3
InChIKeyJQXZGAKXUWKNMD-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.29
Rot. Bonds6

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

ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 14008484) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID14008484
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Nameethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C14H20O5S/c1-5-18-14(15)13(10(2)3)19-20(16,17)12-8-6-11(4)7-9-12/h6-10,13H,5H2,1-4H3
InChIKeyJQXZGAKXUWKNMD-UHFFFAOYSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.29
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

2-(p-Toluenesulfonyloxy)acetic Acid
CID 226266
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
2-Ethoxyethyl 4-methylbenzene-1-sulfonate
CID 4125390
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
2-Butoxyethyl tosylate
CID 81178
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Ethanaminium, 2-(2-(1-oxobutoxy)-1-oxopropoxy)-N,N,N-trimethyl-, 4-methylbenzenesulfonate
CID 3043127
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
2-Tosyloxymethyl-15-crown-5
CID 11784456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (CID 14008484) is ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is CCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is JQXZGAKXUWKNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-18-14(15)13(10(2)3)19-20(16,17)12-8-6-11(4)7-9-12/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 300.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 14008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).