1H-indazole-6-sulfonyl fluoride

• ChemBase ID: 285521
• Molecular Formular: C7H5FN2O2S
• Molecular Mass: 200.1902032
• Monoisotopic Mass: 200.00557663
• SMILES: S(=O)(=O)(c1cc2[nH]ncc2cc1)F
• Canonical SMILES: FS(=O)(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5FN2O2S/c8-13(11,12)6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: JRWOJNCNWIWTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056468
• PubChem SID: 180671052
• PubChem CID: 71925828

CALCULATED PROPERTIES

• Acid pKa: 8.986377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9548751
• LogD (pH = 7.4): 0.9441833
• Log P: 0.95502144
• Molar Refractivity: 45.6323 cm^3
• Polarizability: 18.554409 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%