6-methanesulfonyl-1H-indazole

• ChemBase ID: 61539
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1cc2[nH]ncc2cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)7-3-2-6-5-9-10-8(6)4-7/h2-5H,1H3,(H,9,10)
• InChIKey: XKPZHKXZWDTBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1H-indazole
• IUPAC Traditional name: 6-methanesulfonyl-1H-indazole
• Synonyms: 6-(Methylsulfonyl)-1H-indazole

Database IDs

• CAS Number: 261953-48-4
• MDL Number: MFCD12401612
• PubChem SID: 162027280
• PubChem CID: 45598101

CALCULATED PROPERTIES

• Acid pKa: 9.51154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13656452
• LogD (pH = 7.4): 0.13335189
• Log P: 0.13661623
• Molar Refractivity: 50.0767 cm^3
• Polarizability: 20.62318 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%