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

• ChemBase ID: 309881
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)n(ncc1)C(C)C
• Canonical SMILES: CC(n1nccc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-5(2)9-6(3-4-8-9)12(7,10)11/h3-5H,1-2H3
• InChIKey: APESRGNGHCTUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-isopropylpyrazole-3-sulfonyl chloride
• Synonyms: 1-isopropyl-1H-pyrazole-5-sulfonyl chloride

Database IDs

• CAS Number: 1174871-55-6
• MDL Number: MFCD12548039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2100817
• LogD (pH = 7.4): 1.2100829
• Log P: 1.2100829
• Molar Refractivity: 57.5763 cm^3
• Polarizability: 18.761349 Å^3
• Polar Surface Area: 51.96 Å^2