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

• ChemBase ID: 54487
• Molecular Formular: C14H9BrN2O4S
• Molecular Mass: 381.20126
• Monoisotopic Mass: 379.94663978
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(=O)O)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H9BrN2O4S/c15-10-6-9-7-12(14(18)19)17(13(9)16-8-10)22(20,21)11-4-2-1-3-5-11/h1-8H,(H,18,19)
• InChIKey: PJYCZUYUVLBGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17171347
• PubChem SID: 162059250
• PubChem CID: 50990520

CALCULATED PROPERTIES

• Acid pKa: 3.4806342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48721763
• LogD (pH = 7.4): -0.8835725
• Log P: 2.497508
• Molar Refractivity: 82.717 cm^3
• Polarizability: 32.955013 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H9BrN2O4S

DETAILS

Sigma Aldrich - ADE001090

Other Notes
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