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

C12H14O6S — CID 11346694

IUPAC[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O)cc1
InChIInChI=1S/C12H14O6S/c1-8-2-4-9(5-3-8)19(15,16)17-7-11-10(13)6-12(14)18-11/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyTUJUSSDYSGSBET-WDEREUQCSA-N
MW286.31 g/mol
LogP0.38
Rot. Bonds4

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

[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11346694) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11346694
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O)cc1
InChIInChI=1S/C12H14O6S/c1-8-2-4-9(5-3-8)19(15,16)17-7-11-10(13)6-12(14)18-11/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyTUJUSSDYSGSBET-WDEREUQCSA-N
XLogP0.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 11346694) is [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is TUJUSSDYSGSBET-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8-2-4-9(5-3-8)19(15,16)17-7-11-10(13)6-12(14)18-11/h2-5,10-11,13H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 286.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11346694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).