1-(benzenesulfonyl)-5-bromo-3-iodo-1H-indole

• ChemBase ID: 22409
• Molecular Formular: C14H9BrINO2S
• Molecular Mass: 462.10023
• Monoisotopic Mass: 460.85820953
• SMILES: n1(cc(c2cc(ccc12)Br)I)S(=O)(=O)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H9BrINO2S/c15-10-6-7-14-12(8-10)13(16)9-17(14)20(18,19)11-4-2-1-3-5-11/h1-9H
• InChIKey: MAPFSRSISJUBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-bromo-3-iodo-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-bromo-3-iodoindole
• Synonyms: 5-Bromo-3-iodo-1-(phenylsulfonyl)indole

Database IDs

• CAS Number: 582305-43-9
• MDL Number: MFCD09839801
• PubChem SID: 160985716
• PubChem CID: 28306218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.699079
• LogD (pH = 7.4): 4.699079
• Log P: 4.699079
• Molar Refractivity: 91.1501 cm^3
• Polarizability: 37.208397 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%