1-(5-chloro-2-methoxyphenyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 277176
• Molecular Formular: C10H8Cl2N2O3S
• Molecular Mass: 307.15312
• Monoisotopic Mass: 305.96326849
• SMILES: S(=O)(=O)(c1cn(nc1)c1cc(ccc1OC)Cl)Cl
• Canonical SMILES: COc1ccc(cc1n1ncc(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C10H8Cl2N2O3S/c1-17-10-3-2-7(11)4-9(10)14-6-8(5-13-14)18(12,15)16/h2-6H,1H3
• InChIKey: HHKCSNFVESYDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(5-chloro-2-methoxyphenyl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686346
• PubChem SID: 164333086
• PubChem CID: 54594532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4517398
• LogD (pH = 7.4): 2.4517407
• Log P: 2.4517407
• Molar Refractivity: 69.8819 cm^3
• Polarizability: 27.959127 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%