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

C13H16O5S — CID 11140627

IUPAC[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)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/t10-,12+/m0/s1
InChIKeyJYJJUYNIULSWPR-CMPLNLGQSA-N
MW284.33 g/mol
LogP1.65
Rot. Bonds4

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

[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11140627) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11140627
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)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/t10-,12+/m0/s1
InChIKeyJYJJUYNIULSWPR-CMPLNLGQSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 11140627) is [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)cc1.
What is the InChIKey of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JYJJUYNIULSWPR-CMPLNLGQSA-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/t10-,12+/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-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 [(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11140627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).