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

• ChemBase ID: 92201
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: N1C(=O)Cc2c1ccc(c2)S(=O)(=O)Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S/c9-14(12,13)6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: FYBNVKMJOOYPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 2-oxoindoline-5-sulfonyl chloride; 2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride; 2,3-Dihydro-2-oxo-1H-indole-5-sulphonyl chloride; 2-Oxindole-5-sulphonyl chloride 97%

Database IDs

• CAS Number: 199328-31-9
• MDL Number: MFCD06655924
• PubChem SID: 162078899
• PubChem CID: 4962506

CALCULATED PROPERTIES

• Acid pKa: 12.384183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0183531
• LogD (pH = 7.4): 1.0183488
• Log P: 1.0183532
• Molar Refractivity: 53.7791 cm^3
• Polarizability: 20.63826 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >160°C; 170 - 180°C
• Partition Coefficient: 1.62
• Hydrophobicity(logP): -1.265

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 95+%; TECH