2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 42284
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO5S/c1-10-2-4-11(5-3-10)19(15,16)18-9-7-13-6-8-17-12(13)14/h2-5H,6-9H2,1H3
• InChIKey: KBVHXYDAYZDUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 2-(2-Oxo-1,3-oxazolan-3-yl)ethyl 4-methylbenzenesulfonate; Toluene-4-sulfonic acid 2-(2-oxooxazolidin-3-yl)ethyl ester; 2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzenesulphonate; 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 159974-55-7
• MDL Number: MFCD08276953
• PubChem SID: 162047047
• PubChem CID: 15760947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7388397
• LogD (pH = 7.4): 1.7388397
• Log P: 1.7388397
• Molar Refractivity: 68.1489 cm^3
• Polarizability: 27.402946 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C; 68-69°C
• Hydrophobicity(logP): 1.454

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%