N'-(1,2-diphenylethylidene)-4-methylbenzene-1-sulfonohydrazide

• ChemBase ID: 142148
• Molecular Formular: C21H20N2O2S
• Molecular Mass: 364.4607
• Monoisotopic Mass: 364.12454889
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(/Cc1ccccc1)\c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(\c1ccccc1)/Cc1ccccc1
• InChI: InChI=1S/C21H20N2O2S/c1-17-12-14-20(15-13-17)26(24,25)23-22-21(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3
• InChIKey: INMYHVHTZKDKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1,2-diphenylethylidene)-4-methylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-(1,2-diphenylethylidene)-4-methylbenzenesulfonohydrazide
• Synonyms: Desoxybenzoin tosylhydrazone; Desoxybenzoin p-toluenesulfonylhydrazone; p-Toluenesulfonic acid (1,2-diphenylethylidene)hydrazide; Toluene-4-sulfonic acid dibenzyl-α-ylidenehydrazone; 二苯乙酮对甲苯磺酰腙; 对甲苯磺酸-(1,2-二苯基亚乙基)酰肼; 甲苯-4-磺酸二苯甲基-α-亚基腙

Database IDs

• CAS Number: 19816-85-4
• MDL Number: MFCD06411289
• PubChem SID: 162236378; 24880325
• PubChem CID: 5834443

CALCULATED PROPERTIES

• Acid pKa: 9.820804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9115763
• LogD (pH = 7.4): 4.922922
• Log P: 4.911432
• Molar Refractivity: 104.8969 cm^3
• Polarizability: 40.95566 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-143 °C(lit.); 139-143°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%
• Empirical Formula (Hill Notation): C21H20N2O2S

DETAILS

Sigma Aldrich - 566802

Packaging
25 g in glass bottle