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

• ChemBase ID: 273028
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: c1(S(=O)(=O)Cl)c(c(n[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)n[nH]c1S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-3-4(6(10)13-2)5(9-8-3)14(7,11)12/h1-2H3,(H,8,9)
• InChIKey: YVQPLHRRAPOQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483249
• PubChem SID: 164328938
• PubChem CID: 21692180

CALCULATED PROPERTIES

• Acid pKa: 4.8544145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24168801
• LogD (pH = 7.4): -1.117267
• Log P: 0.44787097
• Molar Refractivity: 49.8097 cm^3
• Polarizability: 19.696644 Å^3
• Polar Surface Area: 89.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -1.085

Product Information

• Purity: 95%