5-methanesulfonyl-1H-indole

• ChemBase ID: 814412
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1cc2cc(ccc2[nH]1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9NO2S/c1-13(11,12)8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
• InChIKey: MEUDJQUMQJEWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1H-indole
• IUPAC Traditional name: 5-methanesulfonyl-1H-indole
• Synonyms: 5-(methylsulfonyl)-1H-indole

Database IDs

• CAS Number: 152879-73-7

CALCULATED PROPERTIES

• Acid pKa: 15.422785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9123163
• LogD (pH = 7.4): 0.9123163
• Log P: 0.9123163
• Molar Refractivity: 51.1481 cm^3
• Polarizability: 21.509048 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%