1-acetyl-5-bromo-2,3-dihydro-1H-indole-6-sulfonyl chloride

• ChemBase ID: 261443
• Molecular Formular: C10H9BrClNO3S
• Molecular Mass: 338.60536
• Monoisotopic Mass: 336.91750383
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C)CCc2cc1Br)Cl
• Canonical SMILES: CC(=O)N1CCc2c1cc(c(c2)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9BrClNO3S/c1-6(14)13-3-2-7-4-8(11)10(5-9(7)13)17(12,15)16/h4-5H,2-3H2,1H3
• InChIKey: IHNBWFJSLLIAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-bromo-2,3-dihydro-1H-indole-6-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
• Synonyms: 5-bromo-1-acetyl-2,3-dihydro-1H-indole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD11213236
• PubChem SID: 164317353
• PubChem CID: 14024584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8299664
• LogD (pH = 7.4): 1.8299664
• Log P: 1.8299664
• Molar Refractivity: 69.1635 cm^3
• Polarizability: 27.266434 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%