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

• ChemBase ID: 237302
• Molecular Formular: C7H9ClN2O4S
• Molecular Mass: 252.67536
• Monoisotopic Mass: 251.99715546
• SMILES: c1(S(=O)(=O)Cl)c(cnn1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H9ClN2O4S/c1-3-14-7(11)5-4-9-10(2)6(5)15(8,12)13/h4H,3H2,1-2H3
• InChIKey: BXPQVOSHELHKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743910
• PubChem SID: 164293212
• PubChem CID: 10977963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79698473
• LogD (pH = 7.4): 0.79698485
• Log P: 0.79698485
• Molar Refractivity: 65.1828 cm^3
• Polarizability: 21.496489 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.048

Product Information

• Purity: 95%