1-(pyridin-3-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 274214
• Molecular Formular: C8H6ClN3O2S
• Molecular Mass: 243.67014
• Monoisotopic Mass: 242.98692513
• SMILES: S(=O)(=O)(c1cn(nc1)c1cnccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnn(c1)c1cccnc1
• InChI: InChI=1S/C8H6ClN3O2S/c9-15(13,14)8-5-11-12(6-8)7-2-1-3-10-4-7/h1-6H
• InChIKey: ICBUIOOHVYCOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(pyridin-3-yl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(pyridin-3-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838750
• PubChem SID: 164330124
• PubChem CID: 54593073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7016894
• LogD (pH = 7.4): 0.7864686
• Log P: 0.78769493
• Molar Refractivity: 56.457 cm^3
• Polarizability: 22.624502 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.855

Product Information

• Purity: 95%