5-methanesulfonyl-2,3-dihydro-1H-indole

• ChemBase ID: 10218
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(ccc2c(c1)CCN2)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C9H11NO2S/c1-13(11,12)8-2-3-9-7(6-8)4-5-10-9/h2-3,6,10H,4-5H2,1H3
• InChIKey: OFYOHQMIBTVTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-methanesulfonyl-2,3-dihydro-1H-indole
• Synonyms: 2,3-Dihydro-5-(methylsulphonyl)-(1H)-indole; 5-(Methylsulphonyl)indoline; 2,3-Dihydro-5-(methylsulfonyl)-(1H)-indole

Database IDs

• CAS Number: 387350-92-7
• MDL Number: MFCD01319203
• PubChem SID: 160973525
• PubChem CID: 2736136

CALCULATED PROPERTIES

• Acid pKa: 19.758778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32561845
• LogD (pH = 7.4): 0.3262134
• Log P: 0.326221
• Molar Refractivity: 53.565 cm^3
• Polarizability: 20.333033 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false