ethyl 5-(chlorosulfonyl)-3-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 260481
• Molecular Formular: C7H9ClN2O4S
• Molecular Mass: 252.67536
• Monoisotopic Mass: 251.99715546
• SMILES: c1(S(=O)(=O)Cl)c(c(n[nH]1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClN2O4S/c1-3-14-7(11)5-4(2)9-10-6(5)15(8,12)13/h3H2,1-2H3,(H,9,10)
• InChIKey: YBVUJZKYBUCSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-3-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(chlorosulfonyl)-5-methyl-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-(chlorosulfonyl)-3-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD12197220
• PubChem SID: 164316391
• PubChem CID: 23223706

CALCULATED PROPERTIES

• Acid pKa: 4.8475065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11015668
• LogD (pH = 7.4): -0.761155
• Log P: 0.8046789
• Molar Refractivity: 54.5583 cm^3
• Polarizability: 21.497179 Å^3
• Polar Surface Area: 89.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.556

Product Information

• Purity: 95%