5-(3-methyl-1H-pyrazol-5-yl)furan-2-sulfonyl chloride

• ChemBase ID: 120957
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: S(=O)(=O)(c1oc(c2[nH]nc(c2)C)cc1)Cl
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O3S/c1-5-4-6(11-10-5)7-2-3-8(14-7)15(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: IVLAILPPMCZODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1H-pyrazol-5-yl)furan-2-sulfonyl chloride
• IUPAC Traditional name: 5-(5-methyl-2H-pyrazol-3-yl)furan-2-sulfonyl chloride
• Synonyms: 5-(3-methyl-1H-pyrazol-5-yl)furan-2-sulfonyl chloride

Database IDs

• PubChem SID: 162215310
• PubChem CID: 53212020

CALCULATED PROPERTIES

• Acid pKa: 13.006093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0715868
• LogD (pH = 7.4): 1.0718626
• Log P: 1.0718671
• Molar Refractivity: 55.189 cm^3
• Polarizability: 22.847855 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true