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

C19H20O9S2 — CID 10917462

IUPAC[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C19H20O9S2/c1-12-3-7-14(8-4-12)29(22,23)26-11-16-17(20)18(19(21)27-16)28-30(24,25)15-9-5-13(2)6-10-15/h3-10,16-18,20H,11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyIRMQBGYJCRTOLA-KZNAEPCWSA-N
MW456.49 g/mol
LogP1.07
Rot. Bonds7

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

[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10917462) has the molecular formula C19H20O9S2 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10917462
Molecular FormulaC19H20O9S2
Molecular Weight456.49 g/mol
Exact Mass456.05
IUPAC Name[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C19H20O9S2/c1-12-3-7-14(8-4-12)29(22,23)26-11-16-17(20)18(19(21)27-16)28-30(24,25)15-9-5-13(2)6-10-15/h3-10,16-18,20H,11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyIRMQBGYJCRTOLA-KZNAEPCWSA-N
XLogP1.07
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
CID 10967632
ethyl (4R)-4-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyloxy-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)pentanoate
CID 88345193
2,3-Dihydroxybutanedioic acid;4-methylbenzenesulfonic acid;pentanoic acid;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
CID 158956585
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
CID 139190053
Propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
CID 54602571
Furanidin-3-carboxylic acid, 2,3-dimethylmethylenedioxo-3-hydroxy-
CID 593175

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 10917462) is [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IRMQBGYJCRTOLA-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H20O9S2/c1-12-3-7-14(8-4-12)29(22,23)26-11-16-17(20)18(19(21)27-16)28-30(24,25)15-9-5-13(2)6-10-15/h3-10,16-18,20H,11H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 456.49 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10917462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).