1-[1-(benzenesulfonyl)-1H-indol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 38303
• Molecular Formular: C16H12ClNO3S
• Molecular Mass: 333.78938
• Monoisotopic Mass: 333.02264193
• SMILES: n1(cc(c2ccccc12)C(=O)CCl)S(=O)(=O)c1ccccc1
• Canonical SMILES: ClCC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H12ClNO3S/c17-10-16(19)14-11-18(15-9-5-4-8-13(14)15)22(20,21)12-6-2-1-3-7-12/h1-9,11H,10H2
• InChIKey: HLJHNJQICSDMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)-1H-indol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)indol-3-yl]-2-chloroethanone
• Synonyms: 1-Phenylsulfonyl-3-chloroacetylindole

Database IDs

• CAS Number: 424789-76-4
• MDL Number: MFCD11849927
• PubChem SID: 161001610
• PubChem CID: 15537509

CALCULATED PROPERTIES

• Acid pKa: 14.819555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.096373
• LogD (pH = 7.4): 3.096373
• Log P: 3.096373
• Molar Refractivity: 85.3208 cm^3
• Polarizability: 34.809666 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false