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

• ChemBase ID: 151940
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: CC/C(=N\NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• Canonical SMILES: CC/C(=N\NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c1-3-16(14-7-5-4-6-8-14)17-18-21(19,20)15-11-9-13(2)10-12-15/h4-12,18H,3H2,1-2H3
• InChIKey: TWTWWQDWKPRWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(1-phenylpropylidene)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(1-phenylpropylidene)benzenesulfonohydrazide
• Synonyms: 1-Propiophenone-p-toluenesulfonylhydrazone; 1-Propiophenone tosylhydrazone; Propionophenone tosylhydrazone; p-Toluenesulfonic acid (1-phenylpropylidene)hydrazide; Propionophenone p-toluenesulfonylhydrazone; 1-苯丙酮-对甲苯磺酰腙; 1-丙基酰苯甲苯磺酰腙; 苯丙酮对甲苯磺酰腙

Database IDs

• CAS Number: 17336-66-2
• MDL Number: MFCD00159336
• PubChem SID: 24880326; 162246086
• PubChem CID: 6374388

CALCULATED PROPERTIES

• Acid pKa: 9.821279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7777724
• LogD (pH = 7.4): 3.7891061
• Log P: 3.7776277
• Molar Refractivity: 84.8019 cm^3
• Polarizability: 33.19374 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.); 118-120°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4SO2NHN=C(C6H5)CH2CH3

DETAILS

Sigma Aldrich - 566810

Packaging
25 g in glass bottle