4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 80680
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: S(=O)(=O)(c1ccc(cc1)n1nccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H7ClN2O2S/c10-15(13,14)9-4-2-8(3-5-9)12-7-1-6-11-12/h1-7H
• InChIKey: AHXRGFFTKHQGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(1H-Pyrazol-1-yl)benzenesulphonyl chloride; 4-(1H-pyrazol-1-yl)benzenesulfonyl chloride; 4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 18336-39-5
• MDL Number: MFCD02681937
• PubChem SID: 162067800
• PubChem CID: 2776475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0053103
• LogD (pH = 7.4): 2.0053666
• Log P: 2.0053673
• Molar Refractivity: 58.6139 cm^3
• Polarizability: 23.46328 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%