1H-indazole-5-sulfonyl fluoride

• ChemBase ID: 284248
• Molecular Formular: C7H5FN2O2S
• Molecular Mass: 200.1902032
• Monoisotopic Mass: 200.00557663
• SMILES: S(=O)(=O)(c1cc2c([nH]nc2)cc1)F
• Canonical SMILES: FS(=O)(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5FN2O2S/c8-13(11,12)6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: OPAACIDWPPLTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5-sulfonyl fluoride
• IUPAC Traditional name: 1H-indazole-5-sulfonyl fluoride
• Synonyms: 1H-indazole-5-sulfonyl fluoride

Database IDs

• MDL Number: MFCD20731109
• PubChem SID: 180669779
• PubChem CID: 56828027

CALCULATED PROPERTIES

• Acid pKa: 12.493834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.955017
• LogD (pH = 7.4): 0.955018
• Log P: 0.95502144
• Molar Refractivity: 45.6323 cm^3
• Polarizability: 18.549406 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%