3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 24797
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: c1(c(n(nc1C)c1ccccc1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)C)c1ccccc1
• InChI: InChI=1S/C11H11ClN2O2S/c1-8-11(17(12,15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: YOZYVZVQEADZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethyl-1-phenylpyrazole-4-sulfonyl chloride
• Synonyms: 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride; 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-sulphonyl chloride, tech

Database IDs

• CAS Number: 59340-26-0
• MDL Number: MFCD04968669
• PubChem SID: 160988104
• PubChem CID: 12263075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.336251
• LogD (pH = 7.4): 2.3362982
• Log P: 2.336299
• Molar Refractivity: 68.3551 cm^3
• Polarizability: 26.985104 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: Tech