1-(benzenesulfonyl)-5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 54596
• Molecular Formular: C14H8BrIN2O4S
• Molecular Mass: 507.09779
• Monoisotopic Mass: 505.84328775
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)C(=O)O)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H8BrIN2O4S/c15-8-6-10-11(16)12(14(19)20)18(13(10)17-7-8)23(21,22)9-4-2-1-3-5-9/h1-7H,(H,19,20)
• InChIKey: FVKWOKUCNQOJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 5-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 5-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo-[2,3-b]pyridine-2-carboxylic acid; 5-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18803507
• PubChem SID: 162059359
• PubChem CID: 50990492

CALCULATED PROPERTIES

• Acid pKa: 3.38676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3262222
• LogD (pH = 7.4): 0.020228041
• Log P: 3.4264526
• Molar Refractivity: 96.0795 cm^3
• Polarizability: 38.358025 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H8BrIN2O4S

DETAILS

Sigma Aldrich - ADE001124

Other Notes
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