1-propyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 309729
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)Cl
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O2S/c1-2-3-9-5-6(4-8-9)12(7,10)11/h4-5H,2-3H2,1H3
• InChIKey: JHAMFGLLNGMTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-propylpyrazole-4-sulfonyl chloride
• Synonyms: 1-propyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1006348-63-5
• MDL Number: MFCD08559013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.226737
• LogD (pH = 7.4): 1.2267392
• Log P: 1.2267393
• Molar Refractivity: 58.4282 cm^3
• Polarizability: 18.75708 Å^3
• Polar Surface Area: 51.96 Å^2