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

• ChemBase ID: 249677
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)C2C)cc1)Cl
• Canonical SMILES: O=C1Nc2c(C1C)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c1-5-7-4-6(15(10,13)14)2-3-8(7)11-9(5)12/h2-5H,1H3,(H,11,12)
• InChIKey: JIIBYPZOZQAHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07310994
• PubChem SID: 164305587
• PubChem CID: 4962586

CALCULATED PROPERTIES

• Acid pKa: 12.435416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5613395
• LogD (pH = 7.4): 1.5613356
• Log P: 1.5613395
• Molar Refractivity: 58.3536 cm^3
• Polarizability: 22.455826 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.746

Product Information

• Purity: 95%