1-(1H-indol-3-yl)-2-methanesulfonylethan-1-one

• ChemBase ID: 42901
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CS(=O)(=O)C
• InChI: InChI=1S/C11H11NO3S/c1-16(14,15)7-11(13)9-6-12-10-5-3-2-4-8(9)10/h2-6,12H,7H2,1H3
• InChIKey: USMMRSLOWZEGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(1H-indol-3-yl)-2-methanesulfonylethanone
• Synonyms: 1-(1H-Indol-3-yl)-2-(methylsulfonyl)ethanone; 3-Methanesulfonylacetylindole; 1-(1H-Indol-3-yl)-2-(methylsulfonyl)-1-ethanone

Database IDs

• CAS Number: 821009-91-0
• MDL Number: MFCD07369480
• PubChem SID: 162047664
• PubChem CID: 21860073

CALCULATED PROPERTIES

• Acid pKa: 11.0224085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48657897
• LogD (pH = 7.4): 0.48647684
• Log P: 0.48658025
• Molar Refractivity: 61.2722 cm^3
• Polarizability: 25.284616 Å^3
• Polar Surface Area: 67.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%