(4-nitrophenyl)methanesulfonohydrazide

• ChemBase ID: 264317
• Molecular Formular: C7H9N3O4S
• Molecular Mass: 231.22906
• Monoisotopic Mass: 231.03137678
• SMILES: S(=O)(=O)(NN)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: NNS(=O)(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4S/c8-9-15(13,14)5-6-1-3-7(4-2-6)10(11)12/h1-4,9H,5,8H2
• InChIKey: MDHCWYWHOLSFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanesulfonohydrazide
• IUPAC Traditional name: (4-nitrophenyl)methanesulfonohydrazide
• Synonyms: (4-nitrophenyl)methanesulfonohydrazide

Database IDs

• MDL Number: MFCD11121560
• PubChem SID: 164320227
• PubChem CID: 43104392

CALCULATED PROPERTIES

• Acid pKa: 11.293186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015184208
• LogD (pH = 7.4): -0.014686464
• Log P: -0.015078684
• Molar Refractivity: 54.6121 cm^3
• Polarizability: 20.918531 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.523

Product Information

• Purity: 95%