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

• ChemBase ID: 242792
• Molecular Formular: C8H4Cl3NO3S
• Molecular Mass: 300.54626
• Monoisotopic Mass: 298.89774703
• SMILES: c12C(C(=O)Nc1ccc(S(=O)(=O)Cl)c2)(Cl)Cl
• Canonical SMILES: O=C1Nc2c(C1(Cl)Cl)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4Cl3NO3S/c9-8(10)5-3-4(16(11,14)15)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)
• InChIKey: XXQVRYBFEWKZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93783-15-4
• MDL Number: MFCD02656521
• PubChem SID: 164298702
• PubChem CID: 3022352

CALCULATED PROPERTIES

• Acid pKa: 11.381713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6532154
• LogD (pH = 7.4): 2.653173
• Log P: 2.653216
• Molar Refractivity: 63.7349 cm^3
• Polarizability: 24.510483 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.701

Product Information

• Purity: 95%