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

• ChemBase ID: 68418
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: c12c(cccn1)cc(n2S(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2
• InChI: InChI=1S/C14H10N2O4S/c17-14(18)12-9-10-5-4-8-15-13(10)16(12)21(19,20)11-6-2-1-3-7-11/h1-9H,(H,17,18)
• InChIKey: DUNCEEUEBVPMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 1-Benzenesulfonyl-1H-pyrrolo-[2,3-b]pyridine-2-carboxylic acid; 1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 189089-90-5
• MDL Number: MFCD02083337
• PubChem SID: 162034149
• PubChem CID: 24103658

CALCULATED PROPERTIES

• Acid pKa: 3.4819324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28068373
• LogD (pH = 7.4): -1.6520674
• Log P: 1.7287555
• Molar Refractivity: 75.0942 cm^3
• Polarizability: 30.064524 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

• Purity: 95+%