[4-(4-methylbenzenesulfonyl)phenyl]hydrazine

• ChemBase ID: 231182
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1ccc(NN)cc1
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)18(16,17)13-8-4-11(15-14)5-9-13/h2-9,15H,14H2,1H3
• InChIKey: VTULUSNMAXYDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylbenzenesulfonyl)phenyl]hydrazine
• IUPAC Traditional name: [4-(4-methylbenzenesulfonyl)phenyl]hydrazine
• Synonyms: [4-(Toluene-4-sulfonyl)-phenyl]-hydrazine

Database IDs

• MDL Number: MFCD03988565
• PubChem SID: 164287092
• PubChem CID: 2434896

CALCULATED PROPERTIES

• Acid pKa: 18.576658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7673676
• LogD (pH = 7.4): 2.8322453
• Log P: 2.8331444
• Molar Refractivity: 74.3381 cm^3
• Polarizability: 28.709433 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%