[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate

C12H14O5S — CID 175376418

IUPAC[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC(=O)O2)c(C)c1
InChIInChI=1S/C12H14O5S/c1-8-3-4-10(9(2)7-8)18(14,15)17-12-6-5-11(13)16-12/h3-4,7,12H,5-6H2,1-2H3/t12-/m1/s1
InChIKeyQAMMOOMECRMCIG-GFCCVEGCSA-N
MW270.31 g/mol
LogP1.67
Rot. Bonds3

About [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate

[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate (PubChem CID 175376418) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
PubChem CID175376418
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC(=O)O2)c(C)c1
InChIInChI=1S/C12H14O5S/c1-8-3-4-10(9(2)7-8)18(14,15)17-12-6-5-11(13)16-12/h3-4,7,12H,5-6H2,1-2H3/t12-/m1/s1
InChIKeyQAMMOOMECRMCIG-GFCCVEGCSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.67
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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Related Compounds

(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
CID 90028129
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
cyclohexyl 2,4-dimethylbenzenesulfonate
CID 139894293
[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl] 2,4-dimethylbenzenesulfonate
CID 87699393
4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
CID 117037250
bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
CID 158936885
[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate
CID 175152836
5-(2,5-dimethylphenyl)oxolan-2-one
CID 11805522
N-cyclopentyloxy-2,4-dimethylbenzenesulfonamide
CID 83228380
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
CID 90273355
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-amine
CID 64639437

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate?
The IUPAC name of [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate (CID 175376418) is [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate?
The canonical SMILES for [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC(=O)O2)c(C)c1.
What is the InChIKey of [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate?
The InChIKey is QAMMOOMECRMCIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O5S/c1-8-3-4-10(9(2)7-8)18(14,15)17-12-6-5-11(13)16-12/h3-4,7,12H,5-6H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate?
[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate has a molecular weight of 270.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 175376418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).