1H-indazole-6-sulfonyl chloride

• ChemBase ID: 814440
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: c1n[nH]c2cc(ccc12)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5ClN2O2S/c8-13(11,12)6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: DFUDXPXXTZSCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-6-sulfonyl chloride
• IUPAC Traditional name: 1H-indazole-6-sulfonyl chloride
• Synonyms: 1H-indazole-6-sulfonyl chloride

Database IDs

• CAS Number: 131290-01-2

CALCULATED PROPERTIES

• Acid pKa: 9.266517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.242529
• LogD (pH = 7.4): 1.2368891
• Log P: 1.2426107
• Molar Refractivity: 50.2673 cm^3
• Polarizability: 20.703083 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%