2-(benzenesulfonyl)-1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 22401
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=O)CS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H13NO3S/c18-16(11-21(19,20)12-6-2-1-3-7-12)14-10-17-15-9-5-4-8-13(14)15/h1-10,17H,11H2
• InChIKey: VDDHHPXSHNAKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-1-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(benzenesulfonyl)-1-(1H-indol-3-yl)ethanone
• Synonyms: 1-(Indol-3-yl)-2-(phenylsulfonyl)ethanone

Database IDs

• CAS Number: 292855-52-8
• MDL Number: MFCD00417292
• PubChem SID: 160985708
• PubChem CID: 23766380

CALCULATED PROPERTIES

• Acid pKa: 12.147555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6011062
• LogD (pH = 7.4): 2.6010985
• Log P: 2.6011064
• Molar Refractivity: 80.8008 cm^3
• Polarizability: 33.003613 Å^3
• Polar Surface Area: 67.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%