[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate

C24H22O5S — CID 132850182

IUPAC[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C24H22O5S/c1-18-12-14-22(15-13-18)30(26,27)28-17-21-16-24(23(25)29-21,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/t21-/m0/s1
InChIKeyVPMYHHYAUWAJHR-NRFANRHFSA-N
MW422.50 g/mol
LogP4.00
Rot. Bonds6

About [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 132850182) has the molecular formula C24H22O5S and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID132850182
Molecular FormulaC24H22O5S
Molecular Weight422.50 g/mol
Exact Mass422.12
IUPAC Name[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C24H22O5S/c1-18-12-14-22(15-13-18)30(26,27)28-17-21-16-24(23(25)29-21,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/t21-/m0/s1
InChIKeyVPMYHHYAUWAJHR-NRFANRHFSA-N
XLogP4.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.00
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)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 132850182) is [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VPMYHHYAUWAJHR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22O5S/c1-18-12-14-22(15-13-18)30(26,27)28-17-21-16-24(23(25)29-21,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21H,16-17H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 422.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 132850182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).