4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 78213
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: S(=O)(=O)(c1ccc(cc1)n1nc(cc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClN2O2S/c1-8-7-9(2)14(13-8)10-3-5-11(6-4-10)17(12,15)16/h3-7H,1-2H3
• InChIKey: MYKMFSJLSQTYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzenesulfonyl chloride; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzenesulphonyl chloride

Database IDs

• CAS Number: 61320-20-5
• MDL Number: MFCD09817557
• PubChem SID: 162043017
• PubChem CID: 12292093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3349845
• LogD (pH = 7.4): 2.3362823
• Log P: 2.336299
• Molar Refractivity: 68.3551 cm^3
• Polarizability: 26.97439 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-79°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%