2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 174118
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1ccc(c2c1NC(=O)C2)CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1Cc2c(N1)cccc2CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO4S/c1-12-5-7-14(8-6-12)23(20,21)22-10-9-13-3-2-4-16-15(13)11-17(19)18-16/h2-8H,9-11H2,1H3,(H,18,19)
• InChIKey: OGFUVAXFYGBCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(2-oxo-1,3-dihydroindol-4-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 1,3-Dihydro-4-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-2H-indol-2-one; 4-[2-[[(4-Methylphenyl)sulfonyl]oxy]ethyl]-1,3-dihydroindol-2-one

Database IDs

• CAS Number: 139122-20-6
• PubChem SID: 164230028
• PubChem CID: 10065279

CALCULATED PROPERTIES

• Acid pKa: 13.1649065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1574733
• LogD (pH = 7.4): 3.1574726
• Log P: 3.1574733
• Molar Refractivity: 89.0985 cm^3
• Polarizability: 34.353256 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Greenish Yellow Solid
• Melting Point: 123-128°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M325695

Ropinirole intermediate.

REFERENCES

• McCrossen, S.D.,et al.: J. Chromatogr., 623, 229 (1992)