methyl 2-(4-methylphenyl)sulfonyloxybutanoate

C12H16O5S — CID 14292727

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

About methyl 2-(4-methylphenyl)sulfonyloxybutanoate

methyl 2-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 14292727) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID14292727
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCCC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H16O5S/c1-4-11(12(13)16-3)17-18(14,15)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyXPUBUZQRGXUOMR-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

methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
CID 71512434
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxybutanoate (CID 14292727) is methyl 2-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxybutanoate is CCC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is XPUBUZQRGXUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-11(12(13)16-3)17-18(14,15)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxybutanoate?
methyl 2-(4-methylphenyl)sulfonyloxybutanoate 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 methyl 2-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 14292727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).