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

• ChemBase ID: 58578
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: c1cc(cc2c1NC(=O)C2(C)C)S(=O)(=O)Cl
• Canonical SMILES: O=C1Nc2c(C1(C)C)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c1-10(2)7-5-6(16(11,14)15)3-4-8(7)12-9(10)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: ZSQGKDCXTIYZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11609836
• PubChem SID: 162063341
• PubChem CID: 19780718

CALCULATED PROPERTIES

• Acid pKa: 12.528829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1173537
• LogD (pH = 7.4): 2.1173508
• Log P: 2.1173537
• Molar Refractivity: 62.8546 cm^3
• Polarizability: 24.276855 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.227

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%