1-(propan-2-yl)-1H-indazole-5-sulfonyl chloride

• ChemBase ID: 238190
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: S(=O)(=O)(c1cc2c(n(nc2)C(C)C)cc1)Cl
• Canonical SMILES: CC(n1ncc2c1ccc(c2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H11ClN2O2S/c1-7(2)13-10-4-3-9(16(11,14)15)5-8(10)6-12-13/h3-7H,1-2H3
• InChIKey: NTBBYNIOICLOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-indazole-5-sulfonyl chloride
• IUPAC Traditional name: 1-isopropylindazole-5-sulfonyl chloride
• Synonyms: 1-(propan-2-yl)-1H-indazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD20319060
• PubChem SID: 164294100
• PubChem CID: 64386780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1396663
• LogD (pH = 7.4): 2.1396697
• Log P: 2.1396697
• Molar Refractivity: 74.6507 cm^3
• Polarizability: 26.11846 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%