(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate

C13H16O5S — CID 13367843

IUPAC(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)CC2C)cc1
InChIInChI=1S/C13H16O5S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyJYJJUYNIULSWPR-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.65
Rot. Bonds4

About (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate

(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 13367843) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID13367843
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)CC2C)cc1
InChIInChI=1S/C13H16O5S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyJYJJUYNIULSWPR-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
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

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
Propanoic acid, 2-(((4-methylphenyl)sulfonyl)oxy)-, methyl ester
CID 11807357
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate (CID 13367843) is (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(=O)CC2C)cc1.
What is the InChIKey of (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JYJJUYNIULSWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
(3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 284.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13367843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).