1-propyl-1H-pyrazole-5-sulfonyl chloride

• ChemBase ID: 309901
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O2S/c1-2-5-9-6(3-4-8-9)12(7,10)11/h3-4H,2,5H2,1H3
• InChIKey: WNFNBNMOQMUQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-propylpyrazole-3-sulfonyl chloride
• Synonyms: 1-propyl-1H-pyrazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19621605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.316029
• LogD (pH = 7.4): 1.3160303
• Log P: 1.3160303
• Molar Refractivity: 57.6815 cm^3
• Polarizability: 18.761478 Å^3
• Polar Surface Area: 51.96 Å^2