1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride

• ChemBase ID: 261641
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: c1(S(=O)(=O)Cl)c2c([nH]c1)nccc2
• Canonical SMILES: ClS(=O)(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C7H5ClN2O2S/c8-13(11,12)6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
• InChIKey: CNZIHLRMHLLIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride
• Synonyms: 1H-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD12402502
• PubChem SID: 164317551
• PubChem CID: 24749938

CALCULATED PROPERTIES

• Acid pKa: 9.813714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1659105
• LogD (pH = 7.4): 1.1664282
• Log P: 1.1681005
• Molar Refractivity: 49.1344 cm^3
• Polarizability: 20.080898 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.797

Product Information

• Purity: 95%