5-methanesulfonyl-1H-indazole

• ChemBase ID: 814413
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1n[nH]c2ccc(cc12)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)7-2-3-8-6(4-7)5-9-10-8/h2-5H,1H3,(H,9,10)
• InChIKey: VLCCXHFNVCNWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1H-indazole
• IUPAC Traditional name: 5-methanesulfonyl-1H-indazole
• Synonyms: 5-(methylsulfonyl)-1H-indazole

Database IDs

• CAS Number: 1173999-87-5

CALCULATED PROPERTIES

• Acid pKa: 10.837356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13660814
• LogD (pH = 7.4): 0.13646142
• Log P: 0.13661623
• Molar Refractivity: 50.0767 cm^3
• Polarizability: 20.619087 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%