1-(2-methoxyethyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 241838
• Molecular Formular: C6H9ClN2O3S
• Molecular Mass: 224.66526
• Monoisotopic Mass: 224.00224084
• SMILES: S(=O)(=O)(c1cn(nc1)CCOC)Cl
• Canonical SMILES: COCCn1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O3S/c1-12-3-2-9-5-6(4-8-9)13(7,10)11/h4-5H,2-3H2,1H3
• InChIKey: DQABRQGINUJMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(2-methoxyethyl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(2-methoxyethyl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12766818
• PubChem SID: 164297748
• PubChem CID: 60912505

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30043125
• LogD (pH = 7.4): 0.30043337
• Log P: 0.3004334
• Molar Refractivity: 60.1991 cm^3
• Polarizability: 19.522863 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -1.65

Product Information

• Purity: 95%