[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

C16H22O5S — CID 20726309

IUPAC[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)CC2CC(C)C)cc1
InChIInChI=1S/C16H22O5S/c1-11(2)8-13-9-16(17)21-15(13)10-20-22(18,19)14-6-4-12(3)5-7-14/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyVUSFBUHPUTWDFB-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.68
Rot. Bonds6

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

[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 20726309) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID20726309
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)CC2CC(C)C)cc1
InChIInChI=1S/C16H22O5S/c1-11(2)8-13-9-16(17)21-15(13)10-20-22(18,19)14-6-4-12(3)5-7-14/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyVUSFBUHPUTWDFB-UHFFFAOYSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.68
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
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
Methyl (6s)-6-tosyloxymethyloctanoate
CID 14464506
Methyl (6r)-6-tosyloxymethyloctanoate
CID 14464507

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 20726309) is [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(=O)CC2CC(C)C)cc1.
What is the InChIKey of [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VUSFBUHPUTWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11(2)8-13-9-16(17)21-15(13)10-20-22(18,19)14-6-4-12(3)5-7-14/h4-7,11,13,15H,8-10H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20726309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).