7-bromo-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

• ChemBase ID: 284568
• Molecular Formular: C9H7BrClNO3S
• Molecular Mass: 324.57878
• Monoisotopic Mass: 322.90185377
• SMILES: S(=O)(=O)(c1c(cc2NC(=O)CCc2c1)Br)Cl
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C9H7BrClNO3S/c10-6-4-7-5(1-2-9(13)12-7)3-8(6)16(11,14)15/h3-4H,1-2H2,(H,12,13)
• InChIKey: MLHVXSDDWHNCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride
• IUPAC Traditional name: 7-bromo-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonyl chloride
• Synonyms: 7-bromo-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502220
• PubChem SID: 180670099
• PubChem CID: 54596060

CALCULATED PROPERTIES

• Acid pKa: 12.881848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2316744
• LogD (pH = 7.4): 2.2316732
• Log P: 2.2316744
• Molar Refractivity: 66.0029 cm^3
• Polarizability: 25.470907 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.445

Product Information

• Purity: 95%