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

• ChemBase ID: 141565
• Molecular Formular: C14H16N2O4S2
• Molecular Mass: 340.41784
• Monoisotopic Mass: 340.055149
• SMILES: Cc1ccc(cc1)S(=O)(=O)NNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H16N2O4S2/c1-11-3-7-13(8-4-11)21(17,18)15-16-22(19,20)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3
• InChIKey: CVRIWLRSJCDOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(4-methylbenzenesulfonyl)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(4-methylbenzenesulfonyl)benzenesulfonohydrazide
• Synonyms: 1,2-Bis(p-tolylsulfonyl)hydrazine; 4-Methylbenzenesulfonic acid 2-[(4-methylphenyl)sulfonyl]hydrazide; N,N′-Ditosylhydrazine; N,N′-Bis(p-toluenesulfonyl)hydrazine; 1,2-双(对甲苯磺酰)肼; 2-[(4-甲基苯基)磺酰基]-4-甲苯磺酰肼; N,N′-二甲苯磺酰肼; N,N′-双(对甲苯磺酰)肼

Database IDs

• CAS Number: 14062-05-6
• MDL Number: MFCD00025987
• PubChem SID: 162235799
• PubChem CID: 301521

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 5.185027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6461833
• LogD (pH = 7.4): 4.4062424
• Log P: 2.626235
• Molar Refractivity: 84.9142 cm^3
• Polarizability: 34.04214 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 220-224 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H16N2O4S2

DETAILS

Sigma Aldrich - 700525

Packaging
1 g in glass bottle