4-methyl-N'-(1-phenylbutylidene)benzene-1-sulfonohydrazide

• ChemBase ID: 151941
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: CCC/C(=N\NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• Canonical SMILES: CCC/C(=N\NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• InChI: InChI=1S/C17H20N2O2S/c1-3-7-17(15-8-5-4-6-9-15)18-19-22(20,21)16-12-10-14(2)11-13-16/h4-6,8-13,19H,3,7H2,1-2H3
• InChIKey: YGGRVJIJEMGVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(1-phenylbutylidene)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(1-phenylbutylidene)benzenesulfonohydrazide
• Synonyms: n-Butyrophenone tosylhydrazone; p-Toluenesulfonic acid [alpha-(n-propyl)benzylidene]hydrazide; n-Butyrophenone p-toluenesulfonylhydrazone; 1-Phenylbutanone-tosylhydrazone; 正丁酰苯 对家苯磺酰腙; 1-苯基丁酮甲苯磺酰腙

Database IDs

• CAS Number: 41780-81-8
• MDL Number: MFCD01230699
• PubChem SID: 24880327; 162246087
• PubChem CID: 9664257

CALCULATED PROPERTIES

• Acid pKa: 9.821259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2223406
• LogD (pH = 7.4): 4.233675
• Log P: 4.222196
• Molar Refractivity: 89.4029 cm^3
• Polarizability: 35.036 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125°C; 122-125 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4SO2NHN=C(C6H5)CH2CH2CH3

DETAILS

Sigma Aldrich - 566829

Packaging
25 g in glass bottle