4-methyl-N'-[(1E)-(2-nitrophenyl)methylidene]benzene-1-sulfonohydrazide

• ChemBase ID: 134353
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O4S/c1-11-6-8-13(9-7-11)22(20,21)16-15-10-12-4-2-3-5-14(12)17(18)19/h2-10,16H,1H3/b15-10+
• InChIKey: OOOLPNHDHGDYPS-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-[(1E)-(2-nitrophenyl)methylidene]benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-[(1E)-(2-nitrophenyl)methylidene]benzenesulfonohydrazide
• Synonyms: 2-Nitrobenzaldehyde tosylhydrazone; 2-硝基苯甲醛甲苯磺酰腙

Database IDs

• CAS Number: 58809-90-8
• MDL Number: MFCD00009790
• PubChem SID: 24897648; 162228629
• PubChem CID: 5335166

CALCULATED PROPERTIES

• Acid pKa: 9.824408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1720765
• LogD (pH = 7.4): 3.1833282
• Log P: 3.1719308
• Molar Refractivity: 83.6809 cm^3
• Polarizability: 31.432564 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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