N'-(1,3-diphenylpropan-2-ylidene)-4-methylbenzene-1-sulfonohydrazide

• ChemBase ID: 158722
• Molecular Formular: C22H22N2O2S
• Molecular Mass: 378.48728
• Monoisotopic Mass: 378.14019895
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(\Cc1ccccc1)/Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(\Cc1ccccc1)/Cc1ccccc1
• InChI: InChI=1S/C22H22N2O2S/c1-18-12-14-22(15-13-18)27(25,26)24-23-21(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,24H,16-17H2,1H3
• InChIKey: GDXUEUWCUUAZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1,3-diphenylpropan-2-ylidene)-4-methylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-(1,3-diphenylpropan-2-ylidene)-4-methylbenzenesulfonohydrazide
• Synonyms: 1,3-Diphenyl-2-propanone p-tosylhydrazone; 1,3-Diphenyl-2-propanone tosylhydrazone; 1,3-Diphenylacetone p-tosylhydrazone; Dibenzyl ketone tosyl hydrazone; 1,3-Diphenyl-2-propanone p-toluenesulfonylhydrazone; 1,3-Diphenylacetone p-toluenesulfonylhydrazone; 1,3-联苯基丙酮间甲苯磺酰腙

Database IDs

• CAS Number: 19816-88-7
• EC Number: 243-344-9
• MDL Number: MFCD00009645
• Beilstein Number: 2225293
• PubChem SID: 24853794; 162252858
• PubChem CID: 88263

CALCULATED PROPERTIES

• Acid pKa: 9.825542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3213015
• LogD (pH = 7.4): 5.332526
• Log P: 5.321158
• Molar Refractivity: 109.3528 cm^3
• Polarizability: 42.81171 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187-188 °C(lit.); ca 185°C dec.

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: 98%; 99%
• Linear Formula: CH3C6H4SO2NHN=C(CH2C6H5)2

DETAILS

Sigma Aldrich - 230308

Packaging
10, 50 g in glass bottle

REFERENCES

• Improved reagent for the direct titration of alkyllithium reagents: J. Organomet. Chem., 186, 155 (1980).