1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride

• ChemBase ID: 275995
• Molecular Formular: C6H4ClN3O2S
• Molecular Mass: 217.63286
• Monoisotopic Mass: 216.97127506
• SMILES: c1(S(=O)(=O)Cl)n[nH]c2c1cccn2
• Canonical SMILES: ClS(=O)(=O)c1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4ClN3O2S/c7-13(11,12)6-4-2-1-3-8-5(4)9-10-6/h1-3H,(H,8,9,10)
• InChIKey: BRWSCLIIHQUTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride
• Synonyms: 1H-pyrazolo[3,4-b]pyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19201233
• PubChem SID: 164331905
• PubChem CID: 54593955

CALCULATED PROPERTIES

• Acid pKa: 8.243578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9860905
• LogD (pH = 7.4): 0.9301938
• Log P: 0.9868579
• Molar Refractivity: 48.3765 cm^3
• Polarizability: 19.264235 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.113

Product Information

• Purity: 95%