2-nitrobenzene-1-sulfonohydrazide

• ChemBase ID: 286167
• Molecular Formular: C6H7N3O4S
• Molecular Mass: 217.20248
• Monoisotopic Mass: 217.01572672
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)NN
• Canonical SMILES: NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4S/c7-8-14(12,13)6-4-2-1-3-5(6)9(10)11/h1-4,8H,7H2
• InChIKey: QENBJCMCPIVGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 2-nitrobenzenesulfonohydrazide
• Synonyms: 2-nitrobenzene-1-sulfonohydrazide

Database IDs

• MDL Number: MFCD01318654
• PubChem SID: 180671698
• PubChem CID: 1501843

CALCULATED PROPERTIES

• Acid pKa: 8.477354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22597528
• LogD (pH = 7.4): 0.41246107
• Log P: 0.22278509
• Molar Refractivity: 50.0247 cm^3
• Polarizability: 19.078384 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%