4-hydrazinyl-3-nitro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 230433
• Molecular Formular: C12H12N4O4S
• Molecular Mass: 308.31308
• Monoisotopic Mass: 308.05792588
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)Nc1ccccc1
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H12N4O4S/c13-14-11-7-6-10(8-12(11)16(17)18)21(19,20)15-9-4-2-1-3-5-9/h1-8,14-15H,13H2
• InChIKey: SVRJRYOMDWNKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-3-nitro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-hydrazinyl-3-nitro-N-phenylbenzenesulfonamide
• Synonyms: 4-Hydrazino-3-nitro-N-phenyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704547
• PubChem SID: 164286343
• PubChem CID: 3732254

CALCULATED PROPERTIES

• Acid pKa: 8.077596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.38499
• LogD (pH = 7.4): 2.3582997
• Log P: 2.4425378
• Molar Refractivity: 79.9216 cm^3
• Polarizability: 29.695677 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%