1H-indazole-5-sulfonyl chloride

• ChemBase ID: 70839
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: [nH]1ncc2cc(ccc12)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5ClN2O2S/c8-13(11,12)6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: OHNCNPVNTFTJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 599183-35-4
• PubChem SID: 162036548
• PubChem CID: 22567144

CALCULATED PROPERTIES

• Acid pKa: 10.686267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2426026
• LogD (pH = 7.4): 1.2423916
• Log P: 1.2426107
• Molar Refractivity: 50.2673 cm^3
• Polarizability: 20.698587 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: 95+%; 97%; 98%