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

• ChemBase ID: 277162
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: S(=O)(=O)(c1cn(nc1)c1c(OC)cccc1)Cl
• Canonical SMILES: COc1ccccc1n1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O3S/c1-16-10-5-3-2-4-9(10)13-7-8(6-12-13)17(11,14)15/h2-7H,1H3
• InChIKey: KJLBRVABZVYDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12402493
• PubChem SID: 164333072
• PubChem CID: 54594522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8476952
• LogD (pH = 7.4): 1.8476961
• Log P: 1.8476961
• Molar Refractivity: 65.0771 cm^3
• Polarizability: 26.024355 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%