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

• ChemBase ID: 54536
• Molecular Formular: C15H11IN2O4S
• Molecular Mass: 442.22831
• Monoisotopic Mass: 441.94842584
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)C(=O)O)I)C
• Canonical SMILES: Cc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H11IN2O4S/c1-9-7-11-12(16)13(15(19)20)18(14(11)17-8-9)23(21,22)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
• InChIKey: RSGIKNFXDNJRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374137
• PubChem SID: 162059299
• PubChem CID: 50987740

CALCULATED PROPERTIES

• Acid pKa: 3.38703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0709212
• LogD (pH = 7.4): -0.23509495
• Log P: 3.1711214
• Molar Refractivity: 93.4979 cm^3
• Polarizability: 37.049847 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): C15H11IN2O4S

DETAILS

Sigma Aldrich - ADE001102

Other Notes
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