4-chloro-3-nitrobenzene-1-sulfonohydrazide

• ChemBase ID: 78745
• Molecular Formular: C6H6ClN3O4S
• Molecular Mass: 251.64754
• Monoisotopic Mass: 250.97675437
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])NN
• Canonical SMILES: NNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H6ClN3O4S/c7-5-2-1-4(15(13,14)9-8)3-6(5)10(11)12/h1-3,9H,8H2
• InChIKey: JCIYPXNOFMKDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-chloro-3-nitrobenzenesulfonohydrazide
• Synonyms: 4-chloro-3-nitrobenzene-1-sulphonohydrazide; 4-chloro-3-nitrobenzenesulfonohydrazide

Database IDs

• CAS Number: 6655-80-7
• MDL Number: MFCD00115759
• PubChem SID: 162043508
• PubChem CID: 2774214

CALCULATED PROPERTIES

• Acid pKa: 9.0357485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8276779
• LogD (pH = 7.4): 0.891421
• Log P: 0.82682973
• Molar Refractivity: 54.8295 cm^3
• Polarizability: 21.086962 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.745

Product Information

• Purity: 95%