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

C11H12O6S — CID 10967632

IUPAC[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C(=O)OC[C@H]2O)cc1
InChIInChI=1S/C11H12O6S/c1-7-2-4-8(5-3-7)18(14,15)17-10-9(12)6-16-11(10)13/h2-5,9-10,12H,6H2,1H3/t9-,10-/m1/s1
InChIKeyKJGZEHGMFRYVBO-NXEZZACHSA-N
MW272.28 g/mol
LogP-0.01
Rot. Bonds3

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

[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 10967632) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID10967632
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C(=O)OC[C@H]2O)cc1
InChIInChI=1S/C11H12O6S/c1-7-2-4-8(5-3-7)18(14,15)17-10-9(12)6-16-11(10)13/h2-5,9-10,12H,6H2,1H3/t9-,10-/m1/s1
InChIKeyKJGZEHGMFRYVBO-NXEZZACHSA-N
XLogP-0.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.01
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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Related Compounds

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
(S)-2-(Toluene-4-sulfonyloxy)-propionic acid
CID 12761562
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4609541
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Propanoic acid, 2-(((4-methylphenyl)sulfonyl)oxy)-, methyl ester
CID 11807357
Ethyl (R)-2-(tosyloxy)propanoate
CID 12761561

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate (CID 10967632) is [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C(=O)OC[C@H]2O)cc1.
What is the InChIKey of [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is KJGZEHGMFRYVBO-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12O6S/c1-7-2-4-8(5-3-7)18(14,15)17-10-9(12)6-16-11(10)13/h2-5,9-10,12H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 272.28 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10967632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).