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

• ChemBase ID: 31838
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C2)C)cc1)Cl
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c1-11-8-3-2-7(15(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3
• InChIKey: YFRKJJDSYAKRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-2-oxo-3H-indole-5-sulfonyl chloride
• Synonyms: 1-Methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride; 1-methyl-2-oxo-5-indolinesulfonyl chloride; 1-methyl-2-oxoindoline-5-sulfonyl chloride; 1-Methyl-2-oxindole-5-sulphonyl chloride 95%; 2,3-Dihydro-1-methyl-2-oxo-1H-indole-5-sulphonyl chloride; 5-(Chlorosulphonyl)-1-methylindolin-2-one

Database IDs

• CAS Number: 166883-20-1
• MDL Number: MFCD08691362
• PubChem SID: 160995145
• PubChem CID: 16227626

CALCULATED PROPERTIES

• Acid pKa: 12.555334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8824192
• LogD (pH = 7.4): 0.88241625
• Log P: 0.8824193
• Molar Refractivity: 56.895 cm^3
• Polarizability: 22.455584 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 154-158°C
• Hydrophobicity(logP): -0.969

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%