6-methanesulfonyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 74806
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: S(=O)(=O)(c1cc2c(cc1)CC(=O)N2)C
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C9H9NO3S/c1-14(12,13)7-3-2-6-4-9(11)10-8(6)5-7/h2-3,5H,4H2,1H3,(H,10,11)
• InChIKey: DEQZMOXYEJGJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-methanesulfonyl-1,3-dihydroindol-2-one
• Synonyms: 6-(Methylsulphonyl)oxindole 97%; 6-METHYLSULFONYLOXINDOLE; 6-(Methylsulfonyl)indolin-2-one

Database IDs

• CAS Number: 850429-63-9
• MDL Number: MFCD02179607
• PubChem SID: 162039724
• PubChem CID: 2773528

CALCULATED PROPERTIES

• Acid pKa: 11.4301815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08764178
• LogD (pH = 7.4): -0.08768172
• Log P: -0.08764127
• Molar Refractivity: 53.5885 cm^3
• Polarizability: 20.505898 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%