1-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 115328
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)C(=O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C17H15NO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-16(13(2)19)15-5-3-4-6-17(15)18/h3-11H,1-2H3
• InChIKey: DNDMNPLPNYMHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(4-methylbenzenesulfonyl)indol-3-yl]ethanone
• Synonyms: 1-{1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone

Database IDs

• MDL Number: MFCD10090627
• PubChem SID: 162100777
• PubChem CID: 357794

CALCULATED PROPERTIES

• Acid pKa: 15.545141
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0724506
• LogD (pH = 7.4): 3.0724506
• Log P: 3.0724506
• Molar Refractivity: 85.6088 cm^3
• Polarizability: 34.75882 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.184

Product Information

• Purity: 95+%