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

• ChemBase ID: 151942
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: CCCC/C(=N/NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• Canonical SMILES: CCCC/C(=N/NS(=O)(=O)c1ccc(cc1)C)/c1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c1-3-4-10-18(16-8-6-5-7-9-16)19-20-23(21,22)17-13-11-15(2)12-14-17/h5-9,11-14,20H,3-4,10H2,1-2H3
• InChIKey: VTEOESQGMPJHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(1-phenylpentylidene)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(1-phenylpentylidene)benzenesulfonohydrazide
• Synonyms: Valerophenone tosylhydrazone; Valerophenone tosylhydrazone; p-Toluenesulfonic acid (1-phenylpentylidene)hydrazide; Valerophenone p-toluenesulfonylhydrazone; 苯戊酮甲苯磺酰腙; 苯戊酮对甲苯磺酰腙

Database IDs

• CAS Number: 69015-74-3
• MDL Number: MFCD00159338
• PubChem SID: 162246088; 24880328
• PubChem CID: 5916530

CALCULATED PROPERTIES

• Acid pKa: 9.821258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6669087
• LogD (pH = 7.4): 4.6782436
• Log P: 4.6667647
• Molar Refractivity: 94.0039 cm^3
• Polarizability: 36.878704 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-136°C; 132-136 °C(lit.)

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)(CH2)3CH3

DETAILS

Sigma Aldrich - 566837

Packaging
5 g in glass bottle