5-bromoisoquinoline-8-sulfonyl chloride

• ChemBase ID: 265090
• Molecular Formular: C9H5BrClNO2S
• Molecular Mass: 306.5635
• Monoisotopic Mass: 304.89128909
• SMILES: S(=O)(=O)(c1c2c(c(cc1)Br)ccnc2)Cl
• Canonical SMILES: Brc1ccc(c2c1ccnc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5BrClNO2S/c10-8-1-2-9(15(11,13)14)7-5-12-4-3-6(7)8/h1-5H
• InChIKey: VZEIDAAJICCXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoisoquinoline-8-sulfonyl chloride
• IUPAC Traditional name: 5-bromoisoquinoline-8-sulfonyl chloride
• Synonyms: 5-bromoisoquinoline-8-sulfonyl chloride

Database IDs

• MDL Number: MFCD09051730
• PubChem SID: 164321000
• PubChem CID: 16779238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.460097
• LogD (pH = 7.4): 2.4601057
• Log P: 2.460106
• Molar Refractivity: 62.1683 cm^3
• Polarizability: 25.837528 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%