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

C12H14O5S — CID 7021461

IUPAC[(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)O2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyMGAXYKDBRBNWKT-SNVBAGLBSA-N
MW270.31 g/mol
LogP1.41
Rot. Bonds4

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

[(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 7021461) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID7021461
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name[(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)O2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyMGAXYKDBRBNWKT-SNVBAGLBSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.41
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
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
CID 5383654
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
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 7021461) is [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)O2)cc1.
What is the InChIKey of [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MGAXYKDBRBNWKT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 270.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 7021461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).