6-chloro-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 252801
• Molecular Formular: C8H5Cl2NO3S
• Molecular Mass: 266.1012
• Monoisotopic Mass: 264.93671939
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)C2)cc1Cl)Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2NO3S/c9-5-3-6-4(2-8(12)11-6)1-7(5)15(10,13)14/h1,3H,2H2,(H,11,12)
• InChIKey: AFFKEZJREGYOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-2-oxo-1,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 6-chloro-2-oxoindoline-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD08444568
• PubChem SID: 164308711
• PubChem CID: 16228051

CALCULATED PROPERTIES

• Acid pKa: 12.264287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6223978
• LogD (pH = 7.4): 1.622392
• Log P: 1.6223979
• Molar Refractivity: 58.5839 cm^3
• Polarizability: 22.633812 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%